(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

C27H31ClN2O4 — CID 122699158

IUPAC(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
SMILESO=C(NCc1ccc(O)c(Cl)c1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C27H31ClN2O4/c28-22-9-17(3-6-23(22)32)14-29-25(33)19-12-26-7-8-30(15-16-1-2-16)24(27(26,34)13-19)10-18-4-5-20(31)11-21(18)26/h3-6,9,11,16,19,24,31-32,34H,1-2,7-8,10,12-15H2,(H,29,33)/t19-,24-,26-,27-/m1/s1
InChIKeyWYZGNJNCBPPHQB-XVRHYUDRSA-N
MW483.01 g/mol
LogP3.49
Rot. Bonds5

About (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

(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 (PubChem CID 122699158) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122699158
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name(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
SMILESO=C(NCc1ccc(O)c(Cl)c1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C27H31ClN2O4/c28-22-9-17(3-6-23(22)32)14-29-25(33)19-12-26-7-8-30(15-16-1-2-16)24(27(26,34)13-19)10-18-4-5-20(31)11-21(18)26/h3-6,9,11,16,19,24,31-32,34H,1-2,7-8,10,12-15H2,(H,29,33)/t19-,24-,26-,27-/m1/s1
InChIKeyWYZGNJNCBPPHQB-XVRHYUDRSA-N
XLogP3.49
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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)-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)-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,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)-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)-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-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
(1S,9R,10S,12R)-N-[(2,4-dichlorophenyl)methyl]-4,10-dihydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699192
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(O)c(Cl)c1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of (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?
The InChIKey is WYZGNJNCBPPHQB-XVRHYUDRSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c28-22-9-17(3-6-23(22)32)14-29-25(33)19-12-26-7-8-30(15-16-1-2-16)24(27(26,34)13-19)10-18-4-5-20(31)11-21(18)26/h3-6,9,11,16,19,24,31-32,34H,1-2,7-8,10,12-15H2,(H,29,33)/t19-,24-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.01 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122699158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).