8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

C22H26N4O2 — CID 166313747

IUPAC8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2n(c1)CCCNC2=O
InChIInChI=1S/C22H26N4O2/c1-14-4-5-18-16(10-14)17-13-24(2)9-6-19(17)26(18)22(28)15-11-20-21(27)23-7-3-8-25(20)12-15/h4-5,10-12,17,19H,3,6-9,13H2,1-2H3,(H,23,27)
InChIKeyQFPYRHOSMPRHMQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.38
Rot. Bonds1

About 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 166313747) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID166313747
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2n(c1)CCCNC2=O
InChIInChI=1S/C22H26N4O2/c1-14-4-5-18-16(10-14)17-13-24(2)9-6-19(17)26(18)22(28)15-11-20-21(27)23-7-3-8-25(20)12-15/h4-5,10-12,17,19H,3,6-9,13H2,1-2H3,(H,23,27)
InChIKeyQFPYRHOSMPRHMQ-UHFFFAOYSA-N
XLogP2.38
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 166313747) is 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2n(c1)CCCNC2=O.
What is the InChIKey of 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is QFPYRHOSMPRHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-4-5-18-16(10-14)17-13-24(2)9-6-19(17)26(18)22(28)15-11-20-21(27)23-7-3-8-25(20)12-15/h4-5,10-12,17,19H,3,6-9,13H2,1-2H3,(H,23,27).
What are the key properties of 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 378.48 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 166313747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).