[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone

C33H46N4O3 — CID 23850754

IUPAC[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCOc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3ccc(C)cc3)C2)c1
InChIInChI=1S/C33H46N4O3/c1-25-12-14-28(15-13-25)32(38)37-24-29(21-31(37)33(39)35-18-7-16-34-17-19-35)36(22-26-8-4-3-5-9-26)23-27-10-6-11-30(20-27)40-2/h6,10-15,20,26,29,31,34H,3-5,7-9,16-19,21-24H2,1-2H3
InChIKeyYEJRBJKAXYVTGB-UHFFFAOYSA-N
MW546.76 g/mol
LogP4.49
Rot. Bonds8

About [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone

[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 23850754) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID23850754
Molecular FormulaC33H46N4O3
Molecular Weight546.76 g/mol
Exact Mass546.36
IUPAC Name[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCOc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3ccc(C)cc3)C2)c1
InChIInChI=1S/C33H46N4O3/c1-25-12-14-28(15-13-25)32(38)37-24-29(21-31(37)33(39)35-18-7-16-34-17-19-35)36(22-26-8-4-3-5-9-26)23-27-10-6-11-30(20-27)40-2/h6,10-15,20,26,29,31,34H,3-5,7-9,16-19,21-24H2,1-2H3
InChIKeyYEJRBJKAXYVTGB-UHFFFAOYSA-N
XLogP4.49
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23760939
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23905866
[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-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670
[4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(3-methoxybenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23857238
1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
CID 23967396
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765977

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone (CID 23850754) is [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone is COc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3ccc(C)cc3)C2)c1.
What is the InChIKey of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is YEJRBJKAXYVTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-25-12-14-28(15-13-25)32(38)37-24-29(21-31(37)33(39)35-18-7-16-34-17-19-35)36(22-26-8-4-3-5-9-26)23-27-10-6-11-30(20-27)40-2/h6,10-15,20,26,29,31,34H,3-5,7-9,16-19,21-24H2,1-2H3.
What are the key properties of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 546.76 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 23850754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).