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

C27H29N5O3 — CID 134498275

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2cc3cc(CCCc4ccc5c(n4)NCCC5)ccc3n2)cn1
InChIInChI=1S/C27H29N5O3/c1-35-25-12-9-20(16-29-25)24(15-26(33)34)32-17-21-14-18(7-11-23(21)31-32)4-2-6-22-10-8-19-5-3-13-28-27(19)30-22/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,28,30)(H,33,34)/t24-/m0/s1
InChIKeyMSEZJXWRCPWFRD-DEOSSOPVSA-N
MW471.56 g/mol
LogP4.43
Rot. Bonds9

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

(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid (PubChem CID 134498275) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid
PubChem CID134498275
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2cc3cc(CCCc4ccc5c(n4)NCCC5)ccc3n2)cn1
InChIInChI=1S/C27H29N5O3/c1-35-25-12-9-20(16-29-25)24(15-26(33)34)32-17-21-14-18(7-11-23(21)31-32)4-2-6-22-10-8-19-5-3-13-28-27(19)30-22/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,28,30)(H,33,34)/t24-/m0/s1
InChIKeyMSEZJXWRCPWFRD-DEOSSOPVSA-N
XLogP4.43
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.43
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-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid (CID 134498275) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)n2cc3cc(CCCc4ccc5c(n4)NCCC5)ccc3n2)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid?
The InChIKey is MSEZJXWRCPWFRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-35-25-12-9-20(16-29-25)24(15-26(33)34)32-17-21-14-18(7-11-23(21)31-32)4-2-6-22-10-8-19-5-3-13-28-27(19)30-22/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,28,30)(H,33,34)/t24-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.43, 9 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-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid is sourced from PubChem (CID 134498275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).