(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

C39H44FN3O5 — CID 170588111

IUPAC(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1cnc(CN2CCC3(CCCCC3)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C39H44FN3O5/c1-25-10-7-15-30(40)34(25)37(44)42-31(38(45)46)22-26-11-8-13-28-27(26)12-9-14-29(28)35-33(47-2)23-41-32(36(35)48-3)24-43-20-18-39(19-21-43)16-5-4-6-17-39/h7-15,23,31H,4-6,16-22,24H2,1-3H3,(H,42,44)(H,45,46)/t31-/m0/s1
InChIKeyNUVBOPPIKDSCMW-HKBQPEDESA-N
MW653.80 g/mol
LogP7.34
Rot. Bonds10

About (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170588111) has the molecular formula C39H44FN3O5 and a molecular weight of 653.80 g/mol. Its IUPAC name is (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
PubChem CID170588111
Molecular FormulaC39H44FN3O5
Molecular Weight653.80 g/mol
Exact Mass653.33
IUPAC Name(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1cnc(CN2CCC3(CCCCC3)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C39H44FN3O5/c1-25-10-7-15-30(40)34(25)37(44)42-31(38(45)46)22-26-11-8-13-28-27(26)12-9-14-29(28)35-33(47-2)23-41-32(36(35)48-3)24-43-20-18-39(19-21-43)16-5-4-6-17-39/h7-15,23,31H,4-6,16-22,24H2,1-3H3,(H,42,44)(H,45,46)/t31-/m0/s1
InChIKeyNUVBOPPIKDSCMW-HKBQPEDESA-N
XLogP7.34
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170588111) is (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is COc1cnc(CN2CCC3(CCCCC3)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is NUVBOPPIKDSCMW-HKBQPEDESA-N. The full InChI is InChI=1S/C39H44FN3O5/c1-25-10-7-15-30(40)34(25)37(44)42-31(38(45)46)22-26-11-8-13-28-27(26)12-9-14-29(28)35-33(47-2)23-41-32(36(35)48-3)24-43-20-18-39(19-21-43)16-5-4-6-17-39/h7-15,23,31H,4-6,16-22,24H2,1-3H3,(H,42,44)(H,45,46)/t31-/m0/s1.
What are the key properties of (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 653.80 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170588111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).