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

C30H35N7O3 — CID 134498256

IUPAC3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCN1CCN(c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1
InChIInChI=1S/C30H35N7O3/c1-35-10-12-36(13-11-35)25-15-22(18-31-20-25)28(17-29(38)39)37-27-7-6-26(16-23(27)19-33-37)40-14-8-24-5-4-21-3-2-9-32-30(21)34-24/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,32,34)(H,38,39)
InChIKeyVMJIQIVCJCPALO-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.62
Rot. Bonds9

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

3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498256) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498256
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCN1CCN(c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1
InChIInChI=1S/C30H35N7O3/c1-35-10-12-36(13-11-35)25-15-22(18-31-20-25)28(17-29(38)39)37-27-7-6-26(16-23(27)19-33-37)40-14-8-24-5-4-21-3-2-9-32-30(21)34-24/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,32,34)(H,38,39)
InChIKeyVMJIQIVCJCPALO-UHFFFAOYSA-N
XLogP3.62
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498256) is 3-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CN1CCN(c2cncc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)c2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is VMJIQIVCJCPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-35-10-12-36(13-11-35)25-15-22(18-31-20-25)28(17-29(38)39)37-27-7-6-26(16-23(27)19-33-37)40-14-8-24-5-4-21-3-2-9-32-30(21)34-24/h4-7,15-16,18-20,28H,2-3,8-14,17H2,1H3,(H,32,34)(H,38,39).
What are the key properties of 3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-[5-(4-methylpiperazin-1-yl)-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 541.66 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazin-1-yl)-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 134498256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).