5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide

C74H88N12O12 — CID 159407735

IUPAC5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide
SMILESCC#Cc1cnc2c3cc(c(C(N)=O)cc13)OCCOCN1C(=O)C[C@@H](C)[C@H]1CO2.CC[C@H]1CN(c2nccc3cc(C(N)=O)c(OC)cc23)C[C@@H]1C.COc1cc2c(N3CCC[C@H](N)C3)cccc2cc1C(N)=O.COc1cc2c(N3C[C@H](C)C[C@H](O)C3)nccc2cc1C(N)=O
InChIInChI=1S/C22H23N3O5.C18H23N3O2.C17H21N3O3.C17H21N3O2/c1-3-4-14-10-24-22-16-9-19(17(21(23)27)8-15(14)16)29-6-5-28-12-25-18(11-30-22)13(2)7-20(25)26;1-4-12-10-21(9-11(12)2)18-14-8-16(23-3)15(17(19)22)7-13(14)5-6-20-18;1-10-5-12(21)9-20(8-10)17-13-7-15(23-2)14(16(18)22)6-11(13)3-4-19-17;1-22-16-9-13-11(8-14(16)17(19)21)4-2-6-15(13)20-7-3-5-12(18)10-20/h8-10,13,18H,5-7,11-12H2,1-2H3,(H2,23,27);5-8,11-12H,4,9-10H2,1-3H3,(H2,19,22);3-4,6-7,10,12,21H,5,8-9H2,1-2H3,(H2,18,22);2,4,6,8-9,12H,3,5,7,10,18H2,1H3,(H2,19,21)/t13-,18-;11-,12-;10-,12+;12-/m1010/s1
InChIKeyLOEHPRNZDQLHOV-BYUVWIJISA-N
MW1337.59 g/mol
LogP7.94
Rot. Bonds11

About 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide

5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide (PubChem CID 159407735) has the molecular formula C74H88N12O12 and a molecular weight of 1337.59 g/mol. Its IUPAC name is 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide
PubChem CID159407735
Molecular FormulaC74H88N12O12
Molecular Weight1337.59 g/mol
Exact Mass1336.66
IUPAC Name5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide
SMILESCC#Cc1cnc2c3cc(c(C(N)=O)cc13)OCCOCN1C(=O)C[C@@H](C)[C@H]1CO2.CC[C@H]1CN(c2nccc3cc(C(N)=O)c(OC)cc23)C[C@@H]1C.COc1cc2c(N3CCC[C@H](N)C3)cccc2cc1C(N)=O.COc1cc2c(N3C[C@H](C)C[C@H](O)C3)nccc2cc1C(N)=O
InChIInChI=1S/C22H23N3O5.C18H23N3O2.C17H21N3O3.C17H21N3O2/c1-3-4-14-10-24-22-16-9-19(17(21(23)27)8-15(14)16)29-6-5-28-12-25-18(11-30-22)13(2)7-20(25)26;1-4-12-10-21(9-11(12)2)18-14-8-16(23-3)15(17(19)22)7-13(14)5-6-20-18;1-10-5-12(21)9-20(8-10)17-13-7-15(23-2)14(16(18)22)6-11(13)3-4-19-17;1-22-16-9-13-11(8-14(16)17(19)21)4-2-6-15(13)20-7-3-5-12(18)10-20/h8-10,13,18H,5-7,11-12H2,1-2H3,(H2,23,27);5-8,11-12H,4,9-10H2,1-3H3,(H2,19,22);3-4,6-7,10,12,21H,5,8-9H2,1-2H3,(H2,18,22);2,4,6,8-9,12H,3,5,7,10,18H2,1H3,(H2,19,21)/t13-,18-;11-,12-;10-,12+;12-/m1010/s1
InChIKeyLOEHPRNZDQLHOV-BYUVWIJISA-N
XLogP7.94
TPSA342.69 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001337.59
LogP ≤ 57.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide?
The IUPAC name of 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide (CID 159407735) is 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide.
What is the SMILES notation for 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide?
The canonical SMILES for 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide is CC#Cc1cnc2c3cc(c(C(N)=O)cc13)OCCOCN1C(=O)C[C@@H](C)[C@H]1CO2.CC[C@H]1CN(c2nccc3cc(C(N)=O)c(OC)cc23)C[C@@H]1C.COc1cc2c(N3CCC[C@H](N)C3)cccc2cc1C(N)=O.COc1cc2c(N3C[C@H](C)C[C@H](O)C3)nccc2cc1C(N)=O.
What is the InChIKey of 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide?
The InChIKey is LOEHPRNZDQLHOV-BYUVWIJISA-N. The full InChI is InChI=1S/C22H23N3O5.C18H23N3O2.C17H21N3O3.C17H21N3O2/c1-3-4-14-10-24-22-16-9-19(17(21(23)27)8-15(14)16)29-6-5-28-12-25-18(11-30-22)13(2)7-20(25)26;1-4-12-10-21(9-11(12)2)18-14-8-16(23-3)15(17(19)22)7-13(14)5-6-20-18;1-10-5-12(21)9-20(8-10)17-13-7-15(23-2)14(16(18)22)6-11(13)3-4-19-17;1-22-16-9-13-11(8-14(16)17(19)21)4-2-6-15(13)20-7-3-5-12(18)10-20/h8-10,13,18H,5-7,11-12H2,1-2H3,(H2,23,27);5-8,11-12H,4,9-10H2,1-3H3,(H2,19,22);3-4,6-7,10,12,21H,5,8-9H2,1-2H3,(H2,18,22);2,4,6,8-9,12H,3,5,7,10,18H2,1H3,(H2,19,21)/t13-,18-;11-,12-;10-,12+;12-/m1010/s1.
What are the key properties of 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide?
5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide has a molecular weight of 1337.59 g/mol, XLogP of 7.94, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopiperidin-1-yl]-3-methoxynaphthalene-2-carboxamide;1-[(3R,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-7-methoxyisoquinoline-6-carboxamide;(4S,5R)-5-methyl-7-oxo-18-prop-1-ynyl-2,10,13-trioxa-8,20-diazatetracyclo[12.6.2.04,8.017,21]docosa-1(20),14,16,18,21-pentaene-15-carboxamide is sourced from PubChem (CID 159407735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).