4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C29H24ClN7O6 — CID 90411167

IUPAC4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24ClN7O6/c1-43-29(42)33-23-4-2-3-22-21(23)13-14-36(26(22)27(39)32-20-9-5-17(6-10-20)28(40)41)25(38)12-7-18-15-19(30)8-11-24(18)37-16-31-34-35-37/h2-12,15-16,26H,13-14H2,1H3,(H,32,39)(H,33,42)(H,40,41)/b12-7+
InChIKeyVXMTZLNHNYYNJC-KPKJPENVSA-N
MW602.01 g/mol
LogP3.97
Rot. Bonds7

About 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 90411167) has the molecular formula C29H24ClN7O6 and a molecular weight of 602.01 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID90411167
Molecular FormulaC29H24ClN7O6
Molecular Weight602.01 g/mol
Exact Mass601.15
IUPAC Name4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24ClN7O6/c1-43-29(42)33-23-4-2-3-22-21(23)13-14-36(26(22)27(39)32-20-9-5-17(6-10-20)28(40)41)25(38)12-7-18-15-19(30)8-11-24(18)37-16-31-34-35-37/h2-12,15-16,26H,13-14H2,1H3,(H,32,39)(H,33,42)(H,40,41)/b12-7+
InChIKeyVXMTZLNHNYYNJC-KPKJPENVSA-N
XLogP3.97
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.01
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 90411167) is 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is VXMTZLNHNYYNJC-KPKJPENVSA-N. The full InChI is InChI=1S/C29H24ClN7O6/c1-43-29(42)33-23-4-2-3-22-21(23)13-14-36(26(22)27(39)32-20-9-5-17(6-10-20)28(40)41)25(38)12-7-18-15-19(30)8-11-24(18)37-16-31-34-35-37/h2-12,15-16,26H,13-14H2,1H3,(H,32,39)(H,33,42)(H,40,41)/b12-7+.
What are the key properties of 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 602.01 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).