(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C29H35NO4 — CID 90259092

IUPAC(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(OCc5ccccc5)cc42)[C@]3(O)C[C@@H]1CCO
InChIInChI=1S/C29H35NO4/c31-11-8-21-16-29(33)27-15-24-22(12-19-6-7-19)13-23(34-18-20-4-2-1-3-5-20)14-25(24)28(29,9-10-30-27)17-26(21)32/h1-5,13-14,19,21,27,30-31,33H,6-12,15-18H2/t21-,27+,28+,29+/m0/s1
InChIKeyXVGUUKMXYUESSC-XOBBBKNESA-N
MW461.60 g/mol
LogP3.47
Rot. Bonds7

About (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 90259092) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID90259092
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(OCc5ccccc5)cc42)[C@]3(O)C[C@@H]1CCO
InChIInChI=1S/C29H35NO4/c31-11-8-21-16-29(33)27-15-24-22(12-19-6-7-19)13-23(34-18-20-4-2-1-3-5-20)14-25(24)28(29,9-10-30-27)17-26(21)32/h1-5,13-14,19,21,27,30-31,33H,6-12,15-18H2/t21-,27+,28+,29+/m0/s1
InChIKeyXVGUUKMXYUESSC-XOBBBKNESA-N
XLogP3.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

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Related Compounds

17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123867065
(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
CID 143809404
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160
(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57466901
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
N-[(2-phenylmethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119736953
(2S)-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119296149
N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296140
5-phenylmethoxy-2-[(2R)-pyrrolidin-2-yl]phenol
CID 171196134
5-phenylmethoxy-2-[(2S)-pyrrolidin-2-yl]phenol
CID 171196544
(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 78320617

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 90259092) is (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is O=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(OCc5ccccc5)cc42)[C@]3(O)C[C@@H]1CCO.
What is the InChIKey of (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is XVGUUKMXYUESSC-XOBBBKNESA-N. The full InChI is InChI=1S/C29H35NO4/c31-11-8-21-16-29(33)27-15-24-22(12-19-6-7-19)13-23(34-18-20-4-2-1-3-5-20)14-25(24)28(29,9-10-30-27)17-26(21)32/h1-5,13-14,19,21,27,30-31,33H,6-12,15-18H2/t21-,27+,28+,29+/m0/s1.
What are the key properties of (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 461.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 90259092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).