2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C30H37FN6O2 — CID 171401255

IUPAC2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CCCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
InChIInChI=1S/C30H37FN6O2/c1-4-39-26-15-25(34-16-24(26)31)20(2)37-19-30(7-8-30)27-22(18-35-10-5-6-11-35)13-21(14-23(27)28(37)38)17-36-12-9-33-29(36)32-3/h9,12-16,20H,4-8,10-11,17-19H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyJXKDHNVQCZPNFU-FQEVSTJZSA-N
MW532.66 g/mol
LogP4.75
Rot. Bonds9

About 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 171401255) has the molecular formula C30H37FN6O2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID171401255
Molecular FormulaC30H37FN6O2
Molecular Weight532.66 g/mol
Exact Mass532.30
IUPAC Name2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CCCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
InChIInChI=1S/C30H37FN6O2/c1-4-39-26-15-25(34-16-24(26)31)20(2)37-19-30(7-8-30)27-22(18-35-10-5-6-11-35)13-21(14-23(27)28(37)38)17-36-12-9-33-29(36)32-3/h9,12-16,20H,4-8,10-11,17-19H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyJXKDHNVQCZPNFU-FQEVSTJZSA-N
XLogP4.75
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 171401255) is 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CCCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.
What is the InChIKey of 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is JXKDHNVQCZPNFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H37FN6O2/c1-4-39-26-15-25(34-16-24(26)31)20(2)37-19-30(7-8-30)27-22(18-35-10-5-6-11-35)13-21(14-23(27)28(37)38)17-36-12-9-33-29(36)32-3/h9,12-16,20H,4-8,10-11,17-19H2,1-3H3,(H,32,33)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 532.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 171401255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).