5-[(4-cyclopropylpiperazin-1-yl)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

C34H42N8O2 — CID 171401249

IUPAC5-[(4-cyclopropylpiperazin-1-yl)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(CN4CCN(C5CC5)CC4)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC
InChIInChI=1S/C34H42N8O2/c1-5-44-30-18-28(38-19-29(30)35-3)23(2)42-22-34(8-9-34)31-25(21-39-12-14-40(15-13-39)26-6-7-26)16-24(17-27(31)32(42)43)20-41-11-10-37-33(41)36-4/h10-11,16-19,23,26H,5-9,12-15,20-22H2,1-2,4H3,(H,36,37)/t23-/m0/s1
InChIKeyXIKLQVVSXBSDAH-QHCPKHFHSA-N
MW594.76 g/mol
LogP4.85
Rot. Bonds10

About 5-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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 171401249) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 5-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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 CID171401249
Molecular FormulaC34H42N8O2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Name5-[(4-cyclopropylpiperazin-1-yl)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(CN4CCN(C5CC5)CC4)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC
InChIInChI=1S/C34H42N8O2/c1-5-44-30-18-28(38-19-29(30)35-3)23(2)42-22-34(8-9-34)31-25(21-39-12-14-40(15-13-39)26-6-7-26)16-24(17-27(31)32(42)43)20-41-11-10-37-33(41)36-4/h10-11,16-19,23,26H,5-9,12-15,20-22H2,1-2,4H3,(H,36,37)/t23-/m0/s1
InChIKeyXIKLQVVSXBSDAH-QHCPKHFHSA-N
XLogP4.85
TPSA83.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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 171401249) is 5-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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(CN4CCN(C5CC5)CC4)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC.
What is the InChIKey of 5-[(4-cyclopropylpiperazin-1-yl)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 XIKLQVVSXBSDAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-5-44-30-18-28(38-19-29(30)35-3)23(2)42-22-34(8-9-34)31-25(21-39-12-14-40(15-13-39)26-6-7-26)16-24(17-27(31)32(42)43)20-41-11-10-37-33(41)36-4/h10-11,16-19,23,26H,5-9,12-15,20-22H2,1-2,4H3,(H,36,37)/t23-/m0/s1.
What are the key properties of 5-[(4-cyclopropylpiperazin-1-yl)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-[(4-cyclopropylpiperazin-1-yl)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 594.76 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropylpiperazin-1-yl)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 171401249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).