(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile

C31H38N4O4 — CID 177299564

IUPAC(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(C#N)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38N4O4/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-22(14-32)27-26(19(3)24(25)29(35)37)38-30(4,39-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,15-16H2,1-6H3,(H,33,36)/t20?,21?,30-/m0/s1
InChIKeyPXESUMVIRYDVPO-JJEALCEASA-N
MW530.67 g/mol
LogP4.47
Rot. Bonds4

About (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile

(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile (PubChem CID 177299564) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile
PubChem CID177299564
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(C#N)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38N4O4/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-22(14-32)27-26(19(3)24(25)29(35)37)38-30(4,39-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,15-16H2,1-6H3,(H,33,36)/t20?,21?,30-/m0/s1
InChIKeyPXESUMVIRYDVPO-JJEALCEASA-N
XLogP4.47
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile?
The IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile (CID 177299564) is (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile?
The canonical SMILES for (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile is Cc1cc(C)c(CN2CC3(CC3)c3c(C#N)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile?
The InChIKey is PXESUMVIRYDVPO-JJEALCEASA-N. The full InChI is InChI=1S/C31H38N4O4/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-22(14-32)27-26(19(3)24(25)29(35)37)38-30(4,39-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,15-16H2,1-6H3,(H,33,36)/t20?,21?,30-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile?
(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile has a molecular weight of 530.67 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-5-oxospiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-9-carbonitrile is sourced from PubChem (CID 177299564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).