trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide

C22H24FN5O — CID 135342525

IUPACtrans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@H]3CN(C)C)ncc2c(N)c1F
InChIInChI=1S/C22H24FN5O/c1-12-4-5-25-9-17(12)16-6-13-8-19(26-10-18(13)21(24)20(16)23)27-22(29)15-7-14(15)11-28(2)3/h4-6,8-10,14-15H,7,11,24H2,1-3H3,(H,26,27,29)/t14-,15-/m0/s1
InChIKeyHHTYNDMJMQJKLV-GJZGRUSLSA-N
MW393.47 g/mol
LogP3.46
Rot. Bonds5

About trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide

trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide (PubChem CID 135342525) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide
PubChem CID135342525
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Nametrans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@H]3CN(C)C)ncc2c(N)c1F
InChIInChI=1S/C22H24FN5O/c1-12-4-5-25-9-17(12)16-6-13-8-19(26-10-18(13)21(24)20(16)23)27-22(29)15-7-14(15)11-28(2)3/h4-6,8-10,14-15H,7,11,24H2,1-3H3,(H,26,27,29)/t14-,15-/m0/s1
InChIKeyHHTYNDMJMQJKLV-GJZGRUSLSA-N
XLogP3.46
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide (CID 135342525) is trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@H]3CN(C)C)ncc2c(N)c1F.
What is the InChIKey of trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide?
The InChIKey is HHTYNDMJMQJKLV-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-12-4-5-25-9-17(12)16-6-13-8-19(26-10-18(13)21(24)20(16)23)27-22(29)15-7-14(15)11-28(2)3/h4-6,8-10,14-15H,7,11,24H2,1-3H3,(H,26,27,29)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide?
trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).