1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one

C29H35N5O — CID 159366155

IUPAC1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
SMILESCCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(N)CC2)C1
InChIInChI=1S/C29H35N5O/c1-2-3-21-16-25-27(17-21)32-18-26(29(25)33-23-9-7-22(30)8-10-23)28(35)13-6-20-4-11-24(12-5-20)34-15-14-31-19-34/h4-5,11-12,14-16,18-19,22-23H,2-3,6-10,13,17,30H2,1H3,(H,32,33)
InChIKeyLJDPYYXFQJGCPC-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.50
Rot. Bonds9

About 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one

1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one (PubChem CID 159366155) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
PubChem CID159366155
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
SMILESCCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(N)CC2)C1
InChIInChI=1S/C29H35N5O/c1-2-3-21-16-25-27(17-21)32-18-26(29(25)33-23-9-7-22(30)8-10-23)28(35)13-6-20-4-11-24(12-5-20)34-15-14-31-19-34/h4-5,11-12,14-16,18-19,22-23H,2-3,6-10,13,17,30H2,1H3,(H,32,33)
InChIKeyLJDPYYXFQJGCPC-UHFFFAOYSA-N
XLogP5.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one (CID 159366155) is 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one is CCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(N)CC2)C1.
What is the InChIKey of 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The InChIKey is LJDPYYXFQJGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-2-3-21-16-25-27(17-21)32-18-26(29(25)33-23-9-7-22(30)8-10-23)28(35)13-6-20-4-11-24(12-5-20)34-15-14-31-19-34/h4-5,11-12,14-16,18-19,22-23H,2-3,6-10,13,17,30H2,1H3,(H,32,33).
What are the key properties of 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one has a molecular weight of 469.63 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one is sourced from PubChem (CID 159366155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).