N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol

C45H61ClN6O6 — CID 177340706

About N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol

N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol (PubChem CID 177340706) has the molecular formula C45H61ClN6O6 and a molecular weight of 817.47 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol
• PubChem CID: 177340706
• Molecular Formula: C45H61ClN6O6
• Molecular Weight: 817.47 g/mol
• Exact Mass: 816.43
• IUPAC Name: N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol
• SMILES: CCC.CCC(C)C(=O)NC1(C)CCN(C2CCc3cc(-c4cccc(-c5cccc(NC(=O)c6cn(C)c(=O)n(C)c6=O)c5C)c4Cl)nc(OC)c32)C1.CCCO
• InChI: InChI=1S/C39H45ClN6O5.C3H8O.C3H8/c1-8-22(2)34(47)43-39(4)17-18-46(21-39)31-16-15-24-19-30(42-36(51-7)32(24)31)27-13-9-12-26(33(27)40)25-11-10-14-29(23(25)3)41-35(48)28-20-44(5)38(50)45(6)37(28)49;1-2-3-4;1-3-2/h9-14,19-20,22,31H,8,15-18,21H2,1-7H3,(H,41,48)(H,43,47);4H,2-3H2,1H3;3H2,1-2H3
• InChIKey: LKFSVPVEDNJMOS-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 147.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.47
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol?

The IUPAC name of N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol (CID 177340706) is N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol.

What is the SMILES notation for N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol?

The canonical SMILES for N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol is CCC.CCC(C)C(=O)NC1(C)CCN(C2CCc3cc(-c4cccc(-c5cccc(NC(=O)c6cn(C)c(=O)n(C)c6=O)c5C)c4Cl)nc(OC)c32)C1.CCCO.

What is the InChIKey of N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol?

The InChIKey is LKFSVPVEDNJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN6O5.C3H8O.C3H8/c1-8-22(2)34(47)43-39(4)17-18-46(21-39)31-16-15-24-19-30(42-36(51-7)32(24)31)27-13-9-12-26(33(27)40)25-11-10-14-29(23(25)3)41-35(48)28-20-44(5)38(50)45(6)37(28)49;1-2-3-4;1-3-2/h9-14,19-20,22,31H,8,15-18,21H2,1-7H3,(H,41,48)(H,43,47);4H,2-3H2,1H3;3H2,1-2H3.

What are the key properties of N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol?

N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol has a molecular weight of 817.47 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[1-methoxy-7-[3-methyl-3-(2-methylbutanoylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide;propane;propan-1-ol is sourced from PubChem (CID 177340706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).