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

C29H35N7O2 — CID 171401254

IUPAC5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILES[C-]#[N+]c1cnc([C@H](C)N2CC3(CC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC
InChIInChI=1S/C29H35N7O2/c1-7-38-25-14-23(33-15-24(25)30-3)19(2)36-18-29(8-9-29)26-21(17-34(5)6)12-20(13-22(26)27(36)37)16-35-11-10-32-28(35)31-4/h10-15,19H,7-9,16-18H2,1-2,4-6H3,(H,31,32)/t19-/m0/s1
InChIKeyUSUCMAHPWZFWTO-IBGZPJMESA-N
MW513.65 g/mol
LogP4.63
Rot. Bonds9

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

5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 171401254) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID171401254
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILES[C-]#[N+]c1cnc([C@H](C)N2CC3(CC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC
InChIInChI=1S/C29H35N7O2/c1-7-38-25-14-23(33-15-24(25)30-3)19(2)36-18-29(8-9-29)26-21(17-34(5)6)12-20(13-22(26)27(36)37)16-35-11-10-32-28(35)31-4/h10-15,19H,7-9,16-18H2,1-2,4-6H3,(H,31,32)/t19-/m0/s1
InChIKeyUSUCMAHPWZFWTO-IBGZPJMESA-N
XLogP4.63
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 171401254) is 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is [C-]#[N+]c1cnc([C@H](C)N2CC3(CC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is USUCMAHPWZFWTO-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35N7O2/c1-7-38-25-14-23(33-15-24(25)30-3)19(2)36-18-29(8-9-29)26-21(17-34(5)6)12-20(13-22(26)27(36)37)16-35-11-10-32-28(35)31-4/h10-15,19H,7-9,16-18H2,1-2,4-6H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 513.65 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 171401254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).