methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate

C30H30ClN7O4 — CID 90378568

IUPACmethyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1N1C=NNN1)C2
InChIInChI=1S/C30H30ClN7O4/c1-42-30(41)33-25-10-7-23-18-37(14-13-21(23)17-25)29(40)26(15-20-5-3-2-4-6-20)34-28(39)12-8-22-16-24(31)9-11-27(22)38-19-32-35-36-38/h2-12,16-17,19,26,35-36H,13-15,18H2,1H3,(H,33,41)(H,34,39)/b12-8+/t26-/m0/s1
InChIKeyYAXRNMHVRPVXJR-ZDADTQBUSA-N
MW588.07 g/mol
LogP3.62
Rot. Bonds8

About methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate

methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate (PubChem CID 90378568) has the molecular formula C30H30ClN7O4 and a molecular weight of 588.07 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate
PubChem CID90378568
Molecular FormulaC30H30ClN7O4
Molecular Weight588.07 g/mol
Exact Mass587.20
IUPAC Namemethyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1N1C=NNN1)C2
InChIInChI=1S/C30H30ClN7O4/c1-42-30(41)33-25-10-7-23-18-37(14-13-21(23)17-25)29(40)26(15-20-5-3-2-4-6-20)34-28(39)12-8-22-16-24(31)9-11-27(22)38-19-32-35-36-38/h2-12,16-17,19,26,35-36H,13-15,18H2,1H3,(H,33,41)(H,34,39)/b12-8+/t26-/m0/s1
InChIKeyYAXRNMHVRPVXJR-ZDADTQBUSA-N
XLogP3.62
TPSA127.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate?
The IUPAC name of methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate (CID 90378568) is methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1N1C=NNN1)C2.
What is the InChIKey of methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate?
The InChIKey is YAXRNMHVRPVXJR-ZDADTQBUSA-N. The full InChI is InChI=1S/C30H30ClN7O4/c1-42-30(41)33-25-10-7-23-18-37(14-13-21(23)17-25)29(40)26(15-20-5-3-2-4-6-20)34-28(39)12-8-22-16-24(31)9-11-27(22)38-19-32-35-36-38/h2-12,16-17,19,26,35-36H,13-15,18H2,1H3,(H,33,41)(H,34,39)/b12-8+/t26-/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate?
methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate has a molecular weight of 588.07 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamate is sourced from PubChem (CID 90378568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).