N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide

C25H36N4O5 — CID 23961246

IUPACN-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
SMILESCOCC(=O)N1CC(N(Cc2cccc(OC)c2)C(=O)C2CC2)CC1C(=O)N1CCCNCC1
InChIInChI=1S/C25H36N4O5/c1-33-17-23(30)29-16-20(14-22(29)25(32)27-11-4-9-26-10-12-27)28(24(31)19-7-8-19)15-18-5-3-6-21(13-18)34-2/h3,5-6,13,19-20,22,26H,4,7-12,14-17H2,1-2H3
InChIKeyCTTANUFMVUJXSY-UHFFFAOYSA-N
MW472.59 g/mol
LogP0.87
Rot. Bonds8

About N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide

N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide (PubChem CID 23961246) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
PubChem CID23961246
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
SMILESCOCC(=O)N1CC(N(Cc2cccc(OC)c2)C(=O)C2CC2)CC1C(=O)N1CCCNCC1
InChIInChI=1S/C25H36N4O5/c1-33-17-23(30)29-16-20(14-22(29)25(32)27-11-4-9-26-10-12-27)28(24(31)19-7-8-19)15-18-5-3-6-21(13-18)34-2/h3,5-6,13,19-20,22,26H,4,7-12,14-17H2,1-2H3
InChIKeyCTTANUFMVUJXSY-UHFFFAOYSA-N
XLogP0.87
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 23740641
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 23931501
[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23905866
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 71160175
4-methoxy-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 23876587
(1S,3S,4S)-4-amino-N-cyclopropyl-3-hydroxy-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 155496623

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide (CID 23961246) is N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide is COCC(=O)N1CC(N(Cc2cccc(OC)c2)C(=O)C2CC2)CC1C(=O)N1CCCNCC1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The InChIKey is CTTANUFMVUJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-33-17-23(30)29-16-20(14-22(29)25(32)27-11-4-9-26-10-12-27)28(24(31)19-7-8-19)15-18-5-3-6-21(13-18)34-2/h3,5-6,13,19-20,22,26H,4,7-12,14-17H2,1-2H3.
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide has a molecular weight of 472.59 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 23961246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).