trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C24H20N4O — CID 172536844

IUPACtrans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESN#C[C@]1(c2ccc3cnc(NC(=O)[C@H]4C[C@@H]4c4ccccn4)cc3c2)CC12CC2
InChIInChI=1S/C24H20N4O/c25-14-24(13-23(24)6-7-23)17-5-4-15-12-27-21(10-16(15)9-17)28-22(29)19-11-18(19)20-3-1-2-8-26-20/h1-5,8-10,12,18-19H,6-7,11,13H2,(H,27,28,29)/t18-,19-,24-/m0/s1
InChIKeyFMRUKIQZOOPBMX-JXQFQVJHSA-N
MW380.45 g/mol
LogP4.32
Rot. Bonds4

About trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 172536844) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID172536844
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Nametrans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESN#C[C@]1(c2ccc3cnc(NC(=O)[C@H]4C[C@@H]4c4ccccn4)cc3c2)CC12CC2
InChIInChI=1S/C24H20N4O/c25-14-24(13-23(24)6-7-23)17-5-4-15-12-27-21(10-16(15)9-17)28-22(29)19-11-18(19)20-3-1-2-8-26-20/h1-5,8-10,12,18-19H,6-7,11,13H2,(H,27,28,29)/t18-,19-,24-/m0/s1
InChIKeyFMRUKIQZOOPBMX-JXQFQVJHSA-N
XLogP4.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 172536844) is trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is N#C[C@]1(c2ccc3cnc(NC(=O)[C@H]4C[C@@H]4c4ccccn4)cc3c2)CC12CC2.
What is the InChIKey of trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is FMRUKIQZOOPBMX-JXQFQVJHSA-N. The full InChI is InChI=1S/C24H20N4O/c25-14-24(13-23(24)6-7-23)17-5-4-15-12-27-21(10-16(15)9-17)28-22(29)19-11-18(19)20-3-1-2-8-26-20/h1-5,8-10,12,18-19H,6-7,11,13H2,(H,27,28,29)/t18-,19-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 172536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).