benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate

C39H43N3O3 — CID 145300220

IUPACbenzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate
SMILESCC1c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ccc2[C@H](CCN(C)C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C39H43N3O3/c1-28-29(2)37-26-34(18-19-36(37)35(28)20-21-40(3)39(44)45-27-30-10-6-4-7-11-30)41-22-24-42(25-23-41)38(43)33-16-14-32(15-17-33)31-12-8-5-9-13-31/h4-19,26,28-29,35H,20-25,27H2,1-3H3/t28?,29?,35-/m1/s1
InChIKeyJJNZTIJKQNXFDO-BIPQBBCXSA-N
MW601.79 g/mol
LogP7.81
Rot. Bonds8

About benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate

benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate (PubChem CID 145300220) has the molecular formula C39H43N3O3 and a molecular weight of 601.79 g/mol. Its IUPAC name is benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate
PubChem CID145300220
Molecular FormulaC39H43N3O3
Molecular Weight601.79 g/mol
Exact Mass601.33
IUPAC Namebenzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate
SMILESCC1c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ccc2[C@H](CCN(C)C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C39H43N3O3/c1-28-29(2)37-26-34(18-19-36(37)35(28)20-21-40(3)39(44)45-27-30-10-6-4-7-11-30)41-22-24-42(25-23-41)38(43)33-16-14-32(15-17-33)31-12-8-5-9-13-31/h4-19,26,28-29,35H,20-25,27H2,1-3H3/t28?,29?,35-/m1/s1
InChIKeyJJNZTIJKQNXFDO-BIPQBBCXSA-N
XLogP7.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate
CID 138464733
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
[4-[(1R,8R)-10-benzyl-9-methyl-9,10-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 145300330
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547
benzyl N-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]-N-methylcarbamate
CID 167439984
[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69453174
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate (CID 145300220) is benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate is CC1c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ccc2[C@H](CCN(C)C(=O)OCc2ccccc2)C1C.
What is the InChIKey of benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is JJNZTIJKQNXFDO-BIPQBBCXSA-N. The full InChI is InChI=1S/C39H43N3O3/c1-28-29(2)37-26-34(18-19-36(37)35(28)20-21-40(3)39(44)45-27-30-10-6-4-7-11-30)41-22-24-42(25-23-41)38(43)33-16-14-32(15-17-33)31-12-8-5-9-13-31/h4-19,26,28-29,35H,20-25,27H2,1-3H3/t28?,29?,35-/m1/s1.
What are the key properties of benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate?
benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 601.79 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145300220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).