(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

C30H31N3O2 — CID 90384416

IUPAC(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
SMILESN#Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)O2
InChIInChI=1S/C30H31N3O2/c31-16-20-8-9-22-15-26-30-11-10-24-27(25(35-30)18-33(24)28(34)21-4-2-1-3-5-21)29(30,23(22)14-20)12-13-32(26)17-19-6-7-19/h1-5,8-9,14,19,24-27H,6-7,10-13,15,17-18H2/t24?,25-,26-,27?,29+,30-/m1/s1
InChIKeyMDVSXYVEZJFEDZ-WHEXGJMSSA-N
MW465.60 g/mol
LogP3.91
Rot. Bonds3

About (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

(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 (PubChem CID 90384416) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90384416
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name(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
SMILESN#Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)O2
InChIInChI=1S/C30H31N3O2/c31-16-20-8-9-22-15-26-30-11-10-24-27(25(35-30)18-33(24)28(34)21-4-2-1-3-5-21)29(30,23(22)14-20)12-13-32(26)17-19-6-7-19/h1-5,8-9,14,19,24-27H,6-7,10-13,15,17-18H2/t24?,25-,26-,27?,29+,30-/m1/s1
InChIKeyMDVSXYVEZJFEDZ-WHEXGJMSSA-N
XLogP3.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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
[(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
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
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
[(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]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-cyanobenzamide
CID 44609210
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
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)O2.
What is the InChIKey of (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?
The InChIKey is MDVSXYVEZJFEDZ-WHEXGJMSSA-N. The full InChI is InChI=1S/C30H31N3O2/c31-16-20-8-9-22-15-26-30-11-10-24-27(25(35-30)18-33(24)28(34)21-4-2-1-3-5-21)29(30,23(22)14-20)12-13-32(26)17-19-6-7-19/h1-5,8-9,14,19,24-27H,6-7,10-13,15,17-18H2/t24?,25-,26-,27?,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.60 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90384416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).