4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile

C27H31N3O4 — CID 41468345

IUPAC4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3
InChIInChI=1S/C27H31N3O4/c1-16-19(17(2)29-26(32)21(16)14-28)6-7-25(31)30-15-27(8-4-5-9-27)22-13-24-23(33-10-11-34-24)12-20(22)18(30)3/h12-13,18H,4-11,15H2,1-3H3,(H,29,32)/t18-/m1/s1
InChIKeySIOVYEZLFGHVAI-GOSISDBHSA-N
MW461.56 g/mol
LogP3.98
Rot. Bonds3

About 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile

4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 41468345) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID41468345
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3
InChIInChI=1S/C27H31N3O4/c1-16-19(17(2)29-26(32)21(16)14-28)6-7-25(31)30-15-27(8-4-5-9-27)22-13-24-23(33-10-11-34-24)12-20(22)18(30)3/h12-13,18H,4-11,15H2,1-3H3,(H,29,32)/t18-/m1/s1
InChIKeySIOVYEZLFGHVAI-GOSISDBHSA-N
XLogP3.98
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 41468345) is 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3.
What is the InChIKey of 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is SIOVYEZLFGHVAI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-16-19(17(2)29-26(32)21(16)14-28)6-7-25(31)30-15-27(8-4-5-9-27)22-13-24-23(33-10-11-34-24)12-20(22)18(30)3/h12-13,18H,4-11,15H2,1-3H3,(H,29,32)/t18-/m1/s1.
What are the key properties of 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile?
4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 461.56 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 41468345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).