(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile

C23H25N3O — CID 132969732

IUPAC(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc(N)c(C#N)cc3C[C@@H]12
InChIInChI=1S/C23H25N3O/c1-23-8-7-18-17-6-4-16(27-2)10-13(17)3-5-19(18)20(23)11-14-9-15(12-24)22(25)26-21(14)23/h4,6,9-10,18-20H,3,5,7-8,11H2,1-2H3,(H2,25,26)/t18-,19-,20+,23+/m1/s1
InChIKeyPXWURXLGQDFJNF-UGTOYMOASA-N
MW359.47 g/mol
LogP4.11
Rot. Bonds1

About (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile

(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile (PubChem CID 132969732) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile.

Molecular Properties

Compound Name(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile
PubChem CID132969732
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc(N)c(C#N)cc3C[C@@H]12
InChIInChI=1S/C23H25N3O/c1-23-8-7-18-17-6-4-16(27-2)10-13(17)3-5-19(18)20(23)11-14-9-15(12-24)22(25)26-21(14)23/h4,6,9-10,18-20H,3,5,7-8,11H2,1-2H3,(H2,25,26)/t18-,19-,20+,23+/m1/s1
InChIKeyPXWURXLGQDFJNF-UGTOYMOASA-N
XLogP4.11
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile with MolForge

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Related Compounds

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CID 29057021
(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
CID 101376131
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CID 59630580
(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene
CID 102359507
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile?
The IUPAC name of (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile (CID 132969732) is (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile.
What is the SMILES notation for (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile?
The canonical SMILES for (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc(N)c(C#N)cc3C[C@@H]12.
What is the InChIKey of (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile?
The InChIKey is PXWURXLGQDFJNF-UGTOYMOASA-N. The full InChI is InChI=1S/C23H25N3O/c1-23-8-7-18-17-6-4-16(27-2)10-13(17)3-5-19(18)20(23)11-14-9-15(12-24)22(25)26-21(14)23/h4,6,9-10,18-20H,3,5,7-8,11H2,1-2H3,(H2,25,26)/t18-,19-,20+,23+/m1/s1.
What are the key properties of (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile?
(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile is sourced from PubChem (CID 132969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).