3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid

C34H37N5O5 — CID 23741324

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C34H37N5O5/c1-34(2,3)31-20-30(36(4)35-31)33(42)38(17-15-32(40)41)21-23-8-7-11-25(18-23)26-12-13-28(29(19-26)39(43)44)37-16-14-24-9-5-6-10-27(24)22-37/h5-13,18-20H,14-17,21-22H2,1-4H3,(H,40,41)
InChIKeyAWSXCNXQNKNGMI-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.97
Rot. Bonds9

About 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23741324) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23741324
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C34H37N5O5/c1-34(2,3)31-20-30(36(4)35-31)33(42)38(17-15-32(40)41)21-23-8-7-11-25(18-23)26-12-13-28(29(19-26)39(43)44)37-16-14-24-9-5-6-10-27(24)22-37/h5-13,18-20H,14-17,21-22H2,1-4H3,(H,40,41)
InChIKeyAWSXCNXQNKNGMI-UHFFFAOYSA-N
XLogP5.97
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid (CID 23741324) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is AWSXCNXQNKNGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-34(2,3)31-20-30(36(4)35-31)33(42)38(17-15-32(40)41)21-23-8-7-11-25(18-23)26-12-13-28(29(19-26)39(43)44)37-16-14-24-9-5-6-10-27(24)22-37/h5-13,18-20H,14-17,21-22H2,1-4H3,(H,40,41).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23741324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).