2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide

C35H45N5O5 — CID 145027158

IUPAC2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide
SMILESCOc1ccc(CN(CC(O)CNC(=O)C2=CC=CC/C(=N\C3CCN(C(C)=O)CC3)N2)C2Cc3ccccc3C2)c(OC)c1
InChIInChI=1S/C35H45N5O5/c1-24(41)39-16-14-28(15-17-39)37-34-11-7-6-10-32(38-34)35(43)36-21-30(42)23-40(29-18-25-8-4-5-9-26(25)19-29)22-27-12-13-31(44-2)20-33(27)45-3/h4-10,12-13,20,28-30,42H,11,14-19,21-23H2,1-3H3,(H,36,43)(H,37,38)
InChIKeyQDKWSMOWGWWCHA-UHFFFAOYSA-N
MW615.78 g/mol
LogP2.99
Rot. Bonds11

About 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide

2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide (PubChem CID 145027158) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide
PubChem CID145027158
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Name2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide
SMILESCOc1ccc(CN(CC(O)CNC(=O)C2=CC=CC/C(=N\C3CCN(C(C)=O)CC3)N2)C2Cc3ccccc3C2)c(OC)c1
InChIInChI=1S/C35H45N5O5/c1-24(41)39-16-14-28(15-17-39)37-34-11-7-6-10-32(38-34)35(43)36-21-30(42)23-40(29-18-25-8-4-5-9-26(25)19-29)22-27-12-13-31(44-2)20-33(27)45-3/h4-10,12-13,20,28-30,42H,11,14-19,21-23H2,1-3H3,(H,36,43)(H,37,38)
InChIKeyQDKWSMOWGWWCHA-UHFFFAOYSA-N
XLogP2.99
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]carbamate
CID 118929093
6-chloro-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]pyrazine-2-carboxamide
CID 118929059
N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide
CID 145027077
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;N-methylmethanamine
CID 177146153
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
CID 177146084
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
CID 177146134
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904927
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279598
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
2-(2,4-dimethoxyphenyl)-N-[(2R)-2-hydroxypropyl]acetamide
CID 83031383

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide (CID 145027158) is 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide is COc1ccc(CN(CC(O)CNC(=O)C2=CC=CC/C(=N\C3CCN(C(C)=O)CC3)N2)C2Cc3ccccc3C2)c(OC)c1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide?
The InChIKey is QDKWSMOWGWWCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-24(41)39-16-14-28(15-17-39)37-34-11-7-6-10-32(38-34)35(43)36-21-30(42)23-40(29-18-25-8-4-5-9-26(25)19-29)22-27-12-13-31(44-2)20-33(27)45-3/h4-10,12-13,20,28-30,42H,11,14-19,21-23H2,1-3H3,(H,36,43)(H,37,38).
What are the key properties of 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide?
2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide is sourced from PubChem (CID 145027158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).