methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate

C29H29N3O4 — CID 118504485

IUPACmethyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CN[C@H](C(=O)NC2CCCc4ccccc42)C3)cc1
InChIInChI=1S/C29H29N3O4/c1-36-29(35)20-11-9-19(10-12-20)27(33)31-23-14-13-21-16-26(30-17-22(21)15-23)28(34)32-25-8-4-6-18-5-2-3-7-24(18)25/h2-3,5,7,9-15,25-26,30H,4,6,8,16-17H2,1H3,(H,31,33)(H,32,34)/t25?,26-/m0/s1
InChIKeyOYJXAJRXKCNSAS-AMVUTOCUSA-N
MW483.57 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate

methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate (PubChem CID 118504485) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate
PubChem CID118504485
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namemethyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CN[C@H](C(=O)NC2CCCc4ccccc42)C3)cc1
InChIInChI=1S/C29H29N3O4/c1-36-29(35)20-11-9-19(10-12-20)27(33)31-23-14-13-21-16-26(30-17-22(21)15-23)28(34)32-25-8-4-6-18-5-2-3-7-24(18)25/h2-3,5,7,9-15,25-26,30H,4,6,8,16-17H2,1H3,(H,31,33)(H,32,34)/t25?,26-/m0/s1
InChIKeyOYJXAJRXKCNSAS-AMVUTOCUSA-N
XLogP3.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75064302
methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate
CID 90081429
4-acetamido-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7688434
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59415524
ethyl N-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]carbamate
CID 9210778
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxymethyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90089585
4-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2098930
methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate
CID 90089550
methyl 3-(2,3-dihydro-1H-indene-1-carbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 77170120
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 141153564

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate (CID 118504485) is methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CN[C@H](C(=O)NC2CCCc4ccccc42)C3)cc1.
What is the InChIKey of methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate?
The InChIKey is OYJXAJRXKCNSAS-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-36-29(35)20-11-9-19(10-12-20)27(33)31-23-14-13-21-16-26(30-17-22(21)15-23)28(34)32-25-8-4-6-18-5-2-3-7-24(18)25/h2-3,5,7,9-15,25-26,30H,4,6,8,16-17H2,1H3,(H,31,33)(H,32,34)/t25?,26-/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate?
methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate is sourced from PubChem (CID 118504485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).