(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide

C30H40N4O2 — CID 118147990

IUPAC(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(CN2CCC(CNc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4)cc3)CC2)CCC1
InChIInChI=1S/C30H40N4O2/c1-30(15-3-16-30)21-33-18-13-22(14-19-33)20-32-26-11-9-24(10-12-26)23-5-7-25(8-6-23)29(36)34-17-2-4-27(34)28(31)35/h5-12,22,27,32H,2-4,13-21H2,1H3,(H2,31,35)/t27-/m0/s1
InChIKeyYHUCGMJXIHSJRA-MHZLTWQESA-N
MW488.68 g/mol
LogP4.76
Rot. Bonds8

About (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118147990) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID118147990
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(CN2CCC(CNc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4)cc3)CC2)CCC1
InChIInChI=1S/C30H40N4O2/c1-30(15-3-16-30)21-33-18-13-22(14-19-33)20-32-26-11-9-24(10-12-26)23-5-7-25(8-6-23)29(36)34-17-2-4-27(34)28(31)35/h5-12,22,27,32H,2-4,13-21H2,1H3,(H2,31,35)/t27-/m0/s1
InChIKeyYHUCGMJXIHSJRA-MHZLTWQESA-N
XLogP4.76
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147875
(2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147968
1-(4-acetamidobenzoyl)pyrrolidine-2-carboxamide
CID 110473581
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147814
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118147976
(2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide
CID 118147989
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017310
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018921
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 43212216

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 118147990) is (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide is CC1(CN2CCC(CNc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4)cc3)CC2)CCC1.
What is the InChIKey of (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is YHUCGMJXIHSJRA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H40N4O2/c1-30(15-3-16-30)21-33-18-13-22(14-19-33)20-32-26-11-9-24(10-12-26)23-5-7-25(8-6-23)29(36)34-17-2-4-27(34)28(31)35/h5-12,22,27,32H,2-4,13-21H2,1H3,(H2,31,35)/t27-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).