(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one

C29H35N3O6 — CID 58072073

IUPAC(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C29H35N3O6/c1-19(20-6-7-22(33)15-20)38-29-23-5-4-8-30-25(23)18-24(31-29)21-16-26(34-2)28(27(17-21)35-3)37-14-11-32-9-12-36-13-10-32/h4-5,8,16-20H,6-7,9-15H2,1-3H3/t19-,20+/m1/s1
InChIKeyVUKHHSXAUITYGF-UXHICEINSA-N
MW521.61 g/mol
LogP4.16
Rot. Bonds10

About (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one (PubChem CID 58072073) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one
PubChem CID58072073
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C29H35N3O6/c1-19(20-6-7-22(33)15-20)38-29-23-5-4-8-30-25(23)18-24(31-29)21-16-26(34-2)28(27(17-21)35-3)37-14-11-32-9-12-36-13-10-32/h4-5,8,16-20H,6-7,9-15H2,1-3H3/t19-,20+/m1/s1
InChIKeyVUKHHSXAUITYGF-UXHICEINSA-N
XLogP4.16
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one (CID 58072073) is (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one is COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cc(OC)c1OCCN1CCOCC1.
What is the InChIKey of (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one?
The InChIKey is VUKHHSXAUITYGF-UXHICEINSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-19(20-6-7-22(33)15-20)38-29-23-5-4-8-30-25(23)18-24(31-29)21-16-26(34-2)28(27(17-21)35-3)37-14-11-32-9-12-36-13-10-32/h4-5,8,16-20H,6-7,9-15H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one has a molecular weight of 521.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[[7-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclopentan-1-one is sourced from PubChem (CID 58072073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).