(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid

C26H27N5O3 — CID 134498331

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4ccc5c(n4)NCCC5)cc3n2)cn1
InChIInChI=1S/C26H27N5O3/c1-34-24-11-8-19(15-28-24)23(14-25(32)33)31-16-20-6-4-17(13-22(20)30-31)5-9-21-10-7-18-3-2-12-27-26(18)29-21/h4,6-8,10-11,13,15-16,23H,2-3,5,9,12,14H2,1H3,(H,27,29)(H,32,33)/t23-/m0/s1
InChIKeyQCJCXKWNJRTCGA-QHCPKHFHSA-N
MW457.53 g/mol
LogP4.04
Rot. Bonds8

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid (PubChem CID 134498331) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid
PubChem CID134498331
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4ccc5c(n4)NCCC5)cc3n2)cn1
InChIInChI=1S/C26H27N5O3/c1-34-24-11-8-19(15-28-24)23(14-25(32)33)31-16-20-6-4-17(13-22(20)30-31)5-9-21-10-7-18-3-2-12-27-26(18)29-21/h4,6-8,10-11,13,15-16,23H,2-3,5,9,12,14H2,1H3,(H,27,29)(H,32,33)/t23-/m0/s1
InChIKeyQCJCXKWNJRTCGA-QHCPKHFHSA-N
XLogP4.04
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid (CID 134498331) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4ccc5c(n4)NCCC5)cc3n2)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid?
The InChIKey is QCJCXKWNJRTCGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-24-11-8-19(15-28-24)23(14-25(32)33)31-16-20-6-4-17(13-22(20)30-31)5-9-21-10-7-18-3-2-12-27-26(18)29-21/h4,6-8,10-11,13,15-16,23H,2-3,5,9,12,14H2,1H3,(H,27,29)(H,32,33)/t23-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid is sourced from PubChem (CID 134498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).