3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

C21H21ClN6O3 — CID 69097684

IUPAC3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H21ClN6O3/c1-12(26-20(29)18-19(23)25-6-5-24-18)15-11-13-3-2-4-14(22)16(13)17(27-15)21(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10H2,1H3,(H2,23,25)(H,26,29)/t12-/m0/s1
InChIKeyLYEVKYUCAMWKOO-LBPRGKRZSA-N
MW440.89 g/mol
LogP2.22
Rot. Bonds4

About 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 69097684) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
PubChem CID69097684
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H21ClN6O3/c1-12(26-20(29)18-19(23)25-6-5-24-18)15-11-13-3-2-4-14(22)16(13)17(27-15)21(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10H2,1H3,(H2,23,25)(H,26,29)/t12-/m0/s1
InChIKeyLYEVKYUCAMWKOO-LBPRGKRZSA-N
XLogP2.22
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (CID 69097684) is 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is LYEVKYUCAMWKOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-12(26-20(29)18-19(23)25-6-5-24-18)15-11-13-3-2-4-14(22)16(13)17(27-15)21(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10H2,1H3,(H2,23,25)(H,26,29)/t12-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 69097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).