N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C25H34N4O3 — CID 23962906

IUPACN-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(=O)N2CC(N(C(=O)C3CC3)C3CC3)CC2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C25H34N4O3/c1-17-3-5-18(6-4-17)23(30)28-16-21(29(20-9-10-20)24(31)19-7-8-19)15-22(28)25(32)27-13-2-11-26-12-14-27/h3-6,19-22,26H,2,7-16H2,1H3
InChIKeyMPWRYXJKTLHRQR-UHFFFAOYSA-N
MW438.57 g/mol
LogP1.80
Rot. Bonds5

About N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 23962906) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID23962906
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(=O)N2CC(N(C(=O)C3CC3)C3CC3)CC2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C25H34N4O3/c1-17-3-5-18(6-4-17)23(30)28-16-21(29(20-9-10-20)24(31)19-7-8-19)15-22(28)25(32)27-13-2-11-26-12-14-27/h3-6,19-22,26H,2,7-16H2,1H3
InChIKeyMPWRYXJKTLHRQR-UHFFFAOYSA-N
XLogP1.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23760939
1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
CID 23967396
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765977
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
N-cyclopropyl-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23938445
1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
CID 23878215
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23795706
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23911294
cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
CID 23907036
[4-[benzyl(cyclopropyl)amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23990632

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 23962906) is N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc(C(=O)N2CC(N(C(=O)C3CC3)C3CC3)CC2C(=O)N2CCCNCC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is MPWRYXJKTLHRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17-3-5-18(6-4-17)23(30)28-16-21(29(20-9-10-20)24(31)19-7-8-19)15-22(28)25(32)27-13-2-11-26-12-14-27/h3-6,19-22,26H,2,7-16H2,1H3.
What are the key properties of N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 438.57 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 23962906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).