[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate

C40H49N3O6 — CID 143789813

IUPAC[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate
SMILESCO[C@]12CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4C[C@H](OC(=O)NC4CCN(Cc5ccccc5)CC4)[C@@]3(O)C1=CC(=O)C(C)(C)O2
InChIInChI=1S/C40H49N3O6/c1-36(2)32(44)23-31-39(47-5,49-36)18-17-37(3)38(4)26(21-29-28-13-9-10-14-30(28)42-34(29)38)22-33(40(31,37)46)48-35(45)41-27-15-19-43(20-16-27)24-25-11-7-6-8-12-25/h6-14,23,26-27,33,42,46H,15-22,24H2,1-5H3,(H,41,45)/t26-,33+,37-,38-,39+,40+/m1/s1
InChIKeyUWSIOFIAJOOKBZ-VRXAOUFWSA-N
MW667.85 g/mol
LogP5.94
Rot. Bonds5

About [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate

[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate (PubChem CID 143789813) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate
PubChem CID143789813
Molecular FormulaC40H49N3O6
Molecular Weight667.85 g/mol
Exact Mass667.36
IUPAC Name[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate
SMILESCO[C@]12CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4C[C@H](OC(=O)NC4CCN(Cc5ccccc5)CC4)[C@@]3(O)C1=CC(=O)C(C)(C)O2
InChIInChI=1S/C40H49N3O6/c1-36(2)32(44)23-31-39(47-5,49-36)18-17-37(3)38(4)26(21-29-28-13-9-10-14-30(28)42-34(29)38)22-33(40(31,37)46)48-35(45)41-27-15-19-43(20-16-27)24-25-11-7-6-8-12-25/h6-14,23,26-27,33,42,46H,15-22,24H2,1-5H3,(H,41,45)/t26-,33+,37-,38-,39+,40+/m1/s1
InChIKeyUWSIOFIAJOOKBZ-VRXAOUFWSA-N
XLogP5.94
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 71018951
2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 71018977
[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate
CID 143789734
(2,5-dioxopyrrolidin-1-yl) 2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]acetate
CID 42610243
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
(1S,4R,5S,16R,18S,19S,23R)-18-(2-amino-2-sulfanylethoxy)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789829
N-(1-benzylpiperidin-4-yl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
CID 22588176
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
cyclopentyl N-(7-benzyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 155875097
(1R)-N-(1-benzylpiperidin-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 2712549
N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56701761
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-1H-indole-2-carboxamide
CID 46964182

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate?
The IUPAC name of [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate (CID 143789813) is [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate.
What is the SMILES notation for [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate?
The canonical SMILES for [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate is CO[C@]12CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4C[C@H](OC(=O)NC4CCN(Cc5ccccc5)CC4)[C@@]3(O)C1=CC(=O)C(C)(C)O2.
What is the InChIKey of [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate?
The InChIKey is UWSIOFIAJOOKBZ-VRXAOUFWSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-36(2)32(44)23-31-39(47-5,49-36)18-17-37(3)38(4)26(21-29-28-13-9-10-14-30(28)42-34(29)38)22-33(40(31,37)46)48-35(45)41-27-15-19-43(20-16-27)24-25-11-7-6-8-12-25/h6-14,23,26-27,33,42,46H,15-22,24H2,1-5H3,(H,41,45)/t26-,33+,37-,38-,39+,40+/m1/s1.
What are the key properties of [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate?
[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate has a molecular weight of 667.85 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate is sourced from PubChem (CID 143789813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).