(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

C26H31N3O3 — CID 122699173

IUPAC(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
SMILESO=C(NCc1ccncc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C26H31N3O3/c30-21-4-3-19-11-23-26(32)14-20(24(31)28-15-17-5-8-27-9-6-17)13-25(26,22(19)12-21)7-10-29(23)16-18-1-2-18/h3-6,8-9,12,18,20,23,30,32H,1-2,7,10-11,13-16H2,(H,28,31)/t20-,23-,25-,26-/m1/s1
InChIKeyCDSZLMHOSVHPRO-ZZGBNDFWSA-N
MW433.55 g/mol
LogP2.52
Rot. Bonds5

About (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

(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 (PubChem CID 122699173) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122699173
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(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
SMILESO=C(NCc1ccncc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C26H31N3O3/c30-21-4-3-19-11-23-26(32)14-20(24(31)28-15-17-5-8-27-9-6-17)13-25(26,22(19)12-21)7-10-29(23)16-18-1-2-18/h3-6,8-9,12,18,20,23,30,32H,1-2,7,10-11,13-16H2,(H,28,31)/t20-,23-,25-,26-/m1/s1
InChIKeyCDSZLMHOSVHPRO-ZZGBNDFWSA-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,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 with MolForge

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Related Compounds

(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,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
(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)-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)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699231
(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699223
[(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
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
(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-[(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
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccncc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of (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?
The InChIKey is CDSZLMHOSVHPRO-ZZGBNDFWSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-21-4-3-19-11-23-26(32)14-20(24(31)28-15-17-5-8-27-9-6-17)13-25(26,22(19)12-21)7-10-29(23)16-18-1-2-18/h3-6,8-9,12,18,20,23,30,32H,1-2,7,10-11,13-16H2,(H,28,31)/t20-,23-,25-,26-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 122699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).