(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one

C22H26N2O3 — CID 121389026

IUPAC(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
SMILESO=C1C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2N1
InChIInChI=1S/C22H26N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,8-9,13,18-19,25,27H,1-2,5-7,10-12H2,(H,23,26)/t18?,19-,21-,22-/m1/s1
InChIKeyQWRADQWJIXGZKU-CQJNBMRNSA-N
MW366.46 g/mol
LogP1.62
Rot. Bonds2

About (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one

(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one (PubChem CID 121389026) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one.

Molecular Properties

Compound Name(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
PubChem CID121389026
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
SMILESO=C1C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2N1
InChIInChI=1S/C22H26N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,8-9,13,18-19,25,27H,1-2,5-7,10-12H2,(H,23,26)/t18?,19-,21-,22-/m1/s1
InChIKeyQWRADQWJIXGZKU-CQJNBMRNSA-N
XLogP1.62
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one with MolForge

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Related Compounds

Butorphanol
CID 5361092
Oxilorphan
CID 5361090
17-(Cyclobutylmethyl)morphinan-3,14-diol
CID 2487
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-phenylacetamide
CID 53320079
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-phenylpropanamide
CID 53320080
(2S)-2-amino-1-[(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]propan-1-one
CID 76286390
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 77107354
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77107355
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]propanamide
CID 77107356
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-5-methylhexanamide
CID 77107552
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide
CID 77107553
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide
CID 77107554

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The IUPAC name of (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one (CID 121389026) is (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one.
What is the SMILES notation for (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The canonical SMILES for (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one is O=C1C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2N1.
What is the InChIKey of (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The InChIKey is QWRADQWJIXGZKU-CQJNBMRNSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,8-9,13,18-19,25,27H,1-2,5-7,10-12H2,(H,23,26)/t18?,19-,21-,22-/m1/s1.
What are the key properties of (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
(1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one has a molecular weight of 366.46 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one is sourced from PubChem (CID 121389026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).