(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

C26H31N3O3 — CID 122699153

IUPAC(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C26H31N3O3/c30-21-6-5-19-10-23-26(32)13-20(24(31)28-15-18-2-1-8-27-14-18)12-25(26,22(19)11-21)7-9-29(23)16-17-3-4-17/h1-2,5-6,8,11,14,17,20,23,30,32H,3-4,7,9-10,12-13,15-16H2,(H,28,31)/t20-,23+,25+,26+/m0/s1
InChIKeyFBNMHXTVRPMBRZ-MGRDPADOSA-N
MW433.55 g/mol
LogP2.52
Rot. Bonds5

About (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (PubChem CID 122699153) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
PubChem CID122699153
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C26H31N3O3/c30-21-6-5-19-10-23-26(32)13-20(24(31)28-15-18-2-1-8-27-14-18)12-25(26,22(19)11-21)7-9-29(23)16-17-3-4-17/h1-2,5-6,8,11,14,17,20,23,30,32H,3-4,7,9-10,12-13,15-16H2,(H,28,31)/t20-,23+,25+,26+/m0/s1
InChIKeyFBNMHXTVRPMBRZ-MGRDPADOSA-N
XLogP2.52
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide with MolForge

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Related Compounds

(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-4-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699173
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-N-[(3,5-dihydroxyphenyl)methyl]-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699236
(1S,9R,10S,12R)-N-[(3-chlorophenyl)methyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699245
(1S,9R,10S,12R)-N-[(3-chloro-4-hydroxyphenyl)methyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699158
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
CID 123491728
N-[(1R,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]benzenesulfonamide
CID 118198039
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(pyridin-4-ylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423446
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide
CID 122699193

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (CID 122699153) is (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is O=C(NCc1cccnc1)[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is FBNMHXTVRPMBRZ-MGRDPADOSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-21-6-5-19-10-23-26(32)13-20(24(31)28-15-18-2-1-8-27-14-18)12-25(26,22(19)11-21)7-9-29(23)16-17-3-4-17/h1-2,5-6,8,11,14,17,20,23,30,32H,3-4,7,9-10,12-13,15-16H2,(H,28,31)/t20-,23+,25+,26+/m0/s1.
What are the key properties of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
(1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-3-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 122699153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).