(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

C35H38N2O2 — CID 90384541

IUPAC(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@H]1[C@H]3[C@@H](CN1C(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C35H38N2O2/c38-27-14-13-26-19-31-35-16-15-29-32(34(35,28(26)20-27)17-18-36(31)21-23-11-12-23)30(39-35)22-37(29)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13-14,20,23,29-33,38H,11-12,15-19,21-22H2/t29-,30-,31-,32+,34+,35-/m1/s1
InChIKeyYMDFPWVRQKWFKV-OMAOPYAOSA-N
MW518.70 g/mol
LogP5.69
Rot. Bonds5

About (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (PubChem CID 90384541) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

Molecular Properties

Compound Name(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
PubChem CID90384541
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@H]1[C@H]3[C@@H](CN1C(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C35H38N2O2/c38-27-14-13-26-19-31-35-16-15-29-32(34(35,28(26)20-27)17-18-36(31)21-23-11-12-23)30(39-35)22-37(29)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13-14,20,23,29-33,38H,11-12,15-19,21-22H2/t29-,30-,31-,32+,34+,35-/m1/s1
InChIKeyYMDFPWVRQKWFKV-OMAOPYAOSA-N
XLogP5.69
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol with MolForge

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Related Compounds

(3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90392354
3-[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]benzonitrile
CID 90384921
3-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-N,N-diethylbenzamide
CID 71510167
[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane
CID 159084606
(1R,3S,9S,10R)-5-benzoyl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-15-carbonitrile
CID 90384416
N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
CID 102164844
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304
(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
CID 44591476
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 126694692
(1R,2S,3S,6S,9S,10R)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 71528854
(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 (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The IUPAC name of (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (CID 90384541) is (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.
What is the SMILES notation for (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The canonical SMILES for (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@H]1[C@H]3[C@@H](CN1C(c1ccccc1)c1ccccc1)O2.
What is the InChIKey of (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The InChIKey is YMDFPWVRQKWFKV-OMAOPYAOSA-N. The full InChI is InChI=1S/C35H38N2O2/c38-27-14-13-26-19-31-35-16-15-29-32(34(35,28(26)20-27)17-18-36(31)21-23-11-12-23)30(39-35)22-37(29)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13-14,20,23,29-33,38H,11-12,15-19,21-22H2/t29-,30-,31-,32+,34+,35-/m1/s1.
What are the key properties of (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol has a molecular weight of 518.70 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is sourced from PubChem (CID 90384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).