(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C22H29NO4 — CID 57086846

IUPAC(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCCO1)[C@@H]2Cc1ccc(O)cc13
InChIInChI=1S/C22H29NO4/c1-26-22-7-6-17(25)13-21(22)8-9-23(14-18-3-2-10-27-18)20(22)11-15-4-5-16(24)12-19(15)21/h4-5,12,18,20,24H,2-3,6-11,13-14H2,1H3/t18?,20-,21-,22-/m1/s1
InChIKeyCVXDALJQUBSOBV-BADLGMOZSA-N
MW371.48 g/mol
LogP2.58
Rot. Bonds3

About (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 57086846) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID57086846
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCCO1)[C@@H]2Cc1ccc(O)cc13
InChIInChI=1S/C22H29NO4/c1-26-22-7-6-17(25)13-21(22)8-9-23(14-18-3-2-10-27-18)20(22)11-15-4-5-16(24)12-19(15)21/h4-5,12,18,20,24H,2-3,6-11,13-14H2,1H3/t18?,20-,21-,22-/m1/s1
InChIKeyCVXDALJQUBSOBV-BADLGMOZSA-N
XLogP2.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9S,13S)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44570069
(1R,9R,10S,11R)-17-(cyclopropylmethyl)-4-hydroxy-10-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70569626
(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 71433772
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 175001767
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630
acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 167597129
(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 127025528

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 57086846) is (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCCO1)[C@@H]2Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is CVXDALJQUBSOBV-BADLGMOZSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-22-7-6-17(25)13-21(22)8-9-23(14-18-3-2-10-27-18)20(22)11-15-4-5-16(24)12-19(15)21/h4-5,12,18,20,24H,2-3,6-11,13-14H2,1H3/t18?,20-,21-,22-/m1/s1.
What are the key properties of (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 371.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 57086846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).