2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

C29H30N4O2 — CID 171477069

IUPAC2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CC3CC(C2)N3C)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C29H30N4O2/c1-17-7-8-18(33-15-19-13-20(16-33)31(19)2)14-23(17)27(34)30-29(11-12-29)24-9-10-25-26-21(24)5-4-6-22(26)28(35)32(25)3/h4-10,14,19-20H,11-13,15-16H2,1-3H3,(H,30,34)
InChIKeyBSWURDVCCQYDFG-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.05
Rot. Bonds4

About 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (PubChem CID 171477069) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
PubChem CID171477069
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CC3CC(C2)N3C)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C29H30N4O2/c1-17-7-8-18(33-15-19-13-20(16-33)31(19)2)14-23(17)27(34)30-29(11-12-29)24-9-10-25-26-21(24)5-4-6-22(26)28(35)32(25)3/h4-10,14,19-20H,11-13,15-16H2,1-3H3,(H,30,34)
InChIKeyBSWURDVCCQYDFG-UHFFFAOYSA-N
XLogP4.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
CID 171477103
5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
CID 171477032
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174194684
5-[3-(dimethylamino)azetidin-1-yl]-N-[1-(5-fluoronaphthalen-1-yl)cyclopropyl]-2-methylbenzamide
CID 177268956
N-[1-(4-chloronaphthalen-1-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
CID 177268795
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-[1-[5-(methylamino)naphthalen-1-yl]cyclopropyl]benzamide
CID 177269051
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-[1-[4-(methylamino)naphthalen-1-yl]cyclopropyl]benzamide
CID 177269126
5-[3-(dihydroxyamino)azetidin-1-yl]-2-methyl-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 177269144
2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 177269118
N-[1-(8-chloroquinolin-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
CID 177269052
2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 177268938
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-[1-(4-methylsulfonylnaphthalen-1-yl)cyclopropyl]benzamide
CID 177269122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The IUPAC name of 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (CID 171477069) is 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.
What is the SMILES notation for 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The canonical SMILES for 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is Cc1ccc(N2CC3CC(C2)N3C)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1.
What is the InChIKey of 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The InChIKey is BSWURDVCCQYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-17-7-8-18(33-15-19-13-20(16-33)31(19)2)14-23(17)27(34)30-29(11-12-29)24-9-10-25-26-21(24)5-4-6-22(26)28(35)32(25)3/h4-10,14,19-20H,11-13,15-16H2,1-3H3,(H,30,34).
What are the key properties of 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide has a molecular weight of 466.59 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is sourced from PubChem (CID 171477069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).