(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide

C26H34N4O5 — CID 92989998

IUPAC(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)Nc4ccccc4)CCO3)CC2)cc1OC
InChIInChI=1S/C26H34N4O5/c1-33-23-10-9-20(17-24(23)34-2)25(31)29-12-6-11-28(13-14-29)18-22-19-30(15-16-35-22)26(32)27-21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyMLDAIUCCHLEACR-JOCHJYFZSA-N
MW482.58 g/mol
LogP2.78
Rot. Bonds6

About (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide

(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide (PubChem CID 92989998) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
PubChem CID92989998
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)Nc4ccccc4)CCO3)CC2)cc1OC
InChIInChI=1S/C26H34N4O5/c1-33-23-10-9-20(17-24(23)34-2)25(31)29-12-6-11-28(13-14-29)18-22-19-30(15-16-35-22)26(32)27-21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyMLDAIUCCHLEACR-JOCHJYFZSA-N
XLogP2.78
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide with MolForge

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Related Compounds

(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 46059832
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide?
The IUPAC name of (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide (CID 92989998) is (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide.
What is the SMILES notation for (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide?
The canonical SMILES for (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide is COc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)Nc4ccccc4)CCO3)CC2)cc1OC.
What is the InChIKey of (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide?
The InChIKey is MLDAIUCCHLEACR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-33-23-10-9-20(17-24(23)34-2)25(31)29-12-6-11-28(13-14-29)18-22-19-30(15-16-35-22)26(32)27-21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3,(H,27,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide?
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide is sourced from PubChem (CID 92989998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).