ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate

C28H27N5O3 — CID 139423396

IUPACethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1
InChIInChI=1S/C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3/t25-/m0/s1
InChIKeyKKRVZPJFKMMFCX-VWLOTQADSA-N
MW481.56 g/mol
LogP4.82
Rot. Bonds8

About ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate

ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate (PubChem CID 139423396) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate
PubChem CID139423396
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1
InChIInChI=1S/C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3/t25-/m0/s1
InChIKeyKKRVZPJFKMMFCX-VWLOTQADSA-N
XLogP4.82
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate (CID 139423396) is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1.
What is the InChIKey of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate?
The InChIKey is KKRVZPJFKMMFCX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate?
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate has a molecular weight of 481.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate is sourced from PubChem (CID 139423396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).