cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H18N6O — CID 140921720

IUPACcis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCn1ccc2c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cncc21
InChIInChI=1S/C22H18N6O/c1-28-3-2-15-17(9-25-11-20(15)28)12-4-13-7-21(26-10-18(13)19(24)6-12)27-22(29)16-5-14(16)8-23/h2-4,6-7,9-11,14,16H,5,24H2,1H3,(H,26,27,29)/t14-,16+/m1/s1
InChIKeyCTJLMLHSNIMTJH-ZBFHGGJFSA-N
MW382.43 g/mol
LogP3.47
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921720) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921720
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCn1ccc2c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cncc21
InChIInChI=1S/C22H18N6O/c1-28-3-2-15-17(9-25-11-20(15)28)12-4-13-7-21(26-10-18(13)19(24)6-12)27-22(29)16-5-14(16)8-23/h2-4,6-7,9-11,14,16H,5,24H2,1H3,(H,26,27,29)/t14-,16+/m1/s1
InChIKeyCTJLMLHSNIMTJH-ZBFHGGJFSA-N
XLogP3.47
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921720) is cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cn1ccc2c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cncc21.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is CTJLMLHSNIMTJH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H18N6O/c1-28-3-2-15-17(9-25-11-20(15)28)12-4-13-7-21(26-10-18(13)19(24)6-12)27-22(29)16-5-14(16)8-23/h2-4,6-7,9-11,14,16H,5,24H2,1H3,(H,26,27,29)/t14-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(1-methylpyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).