5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine

C37H38N6O — CID 159170495

IUPAC5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine
SMILESCC(C)CC(=O)CCc1ccc2c(c1)[nH]c1ccncc12.CC(C)Nc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1
InChIInChI=1S/C19H18N4.C18H20N2O/c1-12(2)22-19-6-4-14(10-21-19)13-3-5-15-16-11-20-8-7-17(16)23-18(15)9-13;1-12(2)9-14(21)5-3-13-4-6-15-16-11-19-8-7-17(16)20-18(15)10-13/h3-12,23H,1-2H3,(H,21,22);4,6-8,10-12,20H,3,5,9H2,1-2H3
InChIKeyKLPXWZHFUSVBGM-UHFFFAOYSA-N
MW582.75 g/mol
LogP8.86
Rot. Bonds8

About 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine

5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine (PubChem CID 159170495) has the molecular formula C37H38N6O and a molecular weight of 582.75 g/mol. Its IUPAC name is 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine
PubChem CID159170495
Molecular FormulaC37H38N6O
Molecular Weight582.75 g/mol
Exact Mass582.31
IUPAC Name5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine
SMILESCC(C)CC(=O)CCc1ccc2c(c1)[nH]c1ccncc12.CC(C)Nc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1
InChIInChI=1S/C19H18N4.C18H20N2O/c1-12(2)22-19-6-4-14(10-21-19)13-3-5-15-16-11-20-8-7-17(16)23-18(15)9-13;1-12(2)9-14(21)5-3-13-4-6-15-16-11-19-8-7-17(16)20-18(15)10-13/h3-12,23H,1-2H3,(H,21,22);4,6-8,10-12,20H,3,5,9H2,1-2H3
InChIKeyKLPXWZHFUSVBGM-UHFFFAOYSA-N
XLogP8.86
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine
CID 147002776
4-(5H-pyrido[4,3-b]indol-7-yl)but-1-en-2-ol
CID 142517237
3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal
CID 134481387
1-piperidin-1-yl-3-(5H-pyrido[4,3-b]indol-7-yl)propan-1-one
CID 155584935
methyl 3-(5H-pyrido[4,3-b]indol-8-yl)propanoate
CID 116985874
7-(6-tert-butyl-3-pyridinyl)-5H-pyrido[4,3-b]indole
CID 134488720
2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethanol
CID 167423183
N-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)methanamine
CID 116986026
7-[6-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole
CID 175762536
7-(6-cyclobutyloxy-3-pyridinyl)-5H-pyrido[4,3-b]indole;formaldehyde
CID 142365403
1-(5H-pyrido[4,3-b]indol-8-yl)propan-2-one
CID 116985878
3-methyl-2-(5H-pyrido[4,3-b]indol-7-yl)butan-1-ol
CID 116986132

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The IUPAC name of 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine (CID 159170495) is 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine.
What is the SMILES notation for 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The canonical SMILES for 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine is CC(C)CC(=O)CCc1ccc2c(c1)[nH]c1ccncc12.CC(C)Nc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1.
What is the InChIKey of 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The InChIKey is KLPXWZHFUSVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4.C18H20N2O/c1-12(2)22-19-6-4-14(10-21-19)13-3-5-15-16-11-20-8-7-17(16)23-18(15)9-13;1-12(2)9-14(21)5-3-13-4-6-15-16-11-19-8-7-17(16)20-18(15)10-13/h3-12,23H,1-2H3,(H,21,22);4,6-8,10-12,20H,3,5,9H2,1-2H3.
What are the key properties of 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine?
5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine has a molecular weight of 582.75 g/mol, XLogP of 8.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5H-pyrido[4,3-b]indol-7-yl)hexan-3-one;N-propan-2-yl-5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-amine is sourced from PubChem (CID 159170495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).