2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid

C26H30ClN5O3 — CID 166924295

IUPAC2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOc1cc2c(cc1NC1=NCC(Cl)C(N3CC(C)(CC(=O)O)c4ccccc43)=N1)CN(C)CC2
InChIInChI=1S/C26H30ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,19H,8-9,12-15H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyHQLVIIZRFZYNCM-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.72
Rot. Bonds4

About 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 166924295) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid
PubChem CID166924295
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOc1cc2c(cc1NC1=NCC(Cl)C(N3CC(C)(CC(=O)O)c4ccccc43)=N1)CN(C)CC2
InChIInChI=1S/C26H30ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,19H,8-9,12-15H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyHQLVIIZRFZYNCM-UHFFFAOYSA-N
XLogP3.72
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid (CID 166924295) is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid is COc1cc2c(cc1NC1=NCC(Cl)C(N3CC(C)(CC(=O)O)c4ccccc43)=N1)CN(C)CC2.
What is the InChIKey of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The InChIKey is HQLVIIZRFZYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,19H,8-9,12-15H2,1-3H3,(H,28,29)(H,33,34).
What are the key properties of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid?
2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 496.01 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4,5-dihydropyrimidin-6-yl]-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 166924295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).