3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one

C37H47N3O3 — CID 170243944

IUPAC3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one
SMILESCCCCCCCOc1ccc(-c2ccc(Nc3nc(N4CCOC(C5CC5)C4)cc4c3CC(C(C)C)C4=O)cc2)cc1
InChIInChI=1S/C37H47N3O3/c1-4-5-6-7-8-20-42-30-17-13-27(14-18-30)26-11-15-29(16-12-26)38-37-33-22-31(25(2)3)36(41)32(33)23-35(39-37)40-19-21-43-34(24-40)28-9-10-28/h11-18,23,25,28,31,34H,4-10,19-22,24H2,1-3H3,(H,38,39)
InChIKeyCKPJIKDKEKZAIW-UHFFFAOYSA-N
MW581.80 g/mol
LogP8.47
Rot. Bonds13

About 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one

3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one (PubChem CID 170243944) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one.

Molecular Properties

Compound Name3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one
PubChem CID170243944
Molecular FormulaC37H47N3O3
Molecular Weight581.80 g/mol
Exact Mass581.36
IUPAC Name3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one
SMILESCCCCCCCOc1ccc(-c2ccc(Nc3nc(N4CCOC(C5CC5)C4)cc4c3CC(C(C)C)C4=O)cc2)cc1
InChIInChI=1S/C37H47N3O3/c1-4-5-6-7-8-20-42-30-17-13-27(14-18-30)26-11-15-29(16-12-26)38-37-33-22-31(25(2)3)36(41)32(33)23-35(39-37)40-19-21-43-34(24-40)28-9-10-28/h11-18,23,25,28,31,34H,4-10,19-22,24H2,1-3H3,(H,38,39)
InChIKeyCKPJIKDKEKZAIW-UHFFFAOYSA-N
XLogP8.47
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-N-(4-hexoxyphenyl)-5-methylpyridine-2,3-diamine
CID 82059610
2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102041904
2-[5,9-bis(4-decoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-decoxycyclohepta-2,4,6-trien-1-one
CID 102041905
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
CID 122287620
N-(4-cyclohexylphenyl)-2-(2-cyclopropylmorpholin-4-yl)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 156852615
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one?
The IUPAC name of 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one (CID 170243944) is 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one.
What is the SMILES notation for 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one?
The canonical SMILES for 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one is CCCCCCCOc1ccc(-c2ccc(Nc3nc(N4CCOC(C5CC5)C4)cc4c3CC(C(C)C)C4=O)cc2)cc1.
What is the InChIKey of 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one?
The InChIKey is CKPJIKDKEKZAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-4-5-6-7-8-20-42-30-17-13-27(14-18-30)26-11-15-29(16-12-26)38-37-33-22-31(25(2)3)36(41)32(33)23-35(39-37)40-19-21-43-34(24-40)28-9-10-28/h11-18,23,25,28,31,34H,4-10,19-22,24H2,1-3H3,(H,38,39).
What are the key properties of 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one?
3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one has a molecular weight of 581.80 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylmorpholin-4-yl)-1-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-6,7-dihydrocyclopenta[c]pyridin-5-one is sourced from PubChem (CID 170243944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).