3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C31H35N7O4 — CID 134498753

IUPAC3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCN1CCN(C(=O)c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1
InChIInChI=1S/C31H35N7O4/c1-36-10-12-37(13-11-36)31(41)24-15-22(18-32-19-24)28(17-29(39)40)38-27-7-6-26(16-23(27)20-34-38)42-14-8-25-5-4-21-3-2-9-33-30(21)35-25/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,33,35)(H,39,40)
InChIKeyAATUNLMIFMZODS-UHFFFAOYSA-N
MW569.67 g/mol
LogP3.26
Rot. Bonds9

About 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498753) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498753
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCN1CCN(C(=O)c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1
InChIInChI=1S/C31H35N7O4/c1-36-10-12-37(13-11-36)31(41)24-15-22(18-32-19-24)28(17-29(39)40)38-27-7-6-26(16-23(27)20-34-38)42-14-8-25-5-4-21-3-2-9-33-30(21)35-25/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,33,35)(H,39,40)
InChIKeyAATUNLMIFMZODS-UHFFFAOYSA-N
XLogP3.26
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498753) is 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CN1CCN(C(=O)c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is AATUNLMIFMZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-36-10-12-37(13-11-36)31(41)24-15-22(18-32-19-24)28(17-29(39)40)38-27-7-6-26(16-23(27)20-34-38)42-14-8-25-5-4-21-3-2-9-33-30(21)35-25/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,33,35)(H,39,40).
What are the key properties of 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 569.67 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).