N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide

C20H25ClN4O2 — CID 59677005

IUPACN-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide
SMILESCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@H](N)C1
InChIInChI=1S/C20H25ClN4O2/c1-3-25(2)20(27)13-5-7-17(16(22)9-13)24-19(26)18-10-12-4-6-15(21)8-14(12)11-23-18/h4,6,8,10-11,13,16-17H,3,5,7,9,22H2,1-2H3,(H,24,26)/t13-,16+,17-/m0/s1
InChIKeyFGQXGSTWSASYPC-XKQJLSEDSA-N
MW388.90 g/mol
LogP2.59
Rot. Bonds4

About N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide

N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide (PubChem CID 59677005) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide
PubChem CID59677005
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide
SMILESCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@H](N)C1
InChIInChI=1S/C20H25ClN4O2/c1-3-25(2)20(27)13-5-7-17(16(22)9-13)24-19(26)18-10-12-4-6-15(21)8-14(12)11-23-18/h4,6,8,10-11,13,16-17H,3,5,7,9,22H2,1-2H3,(H,24,26)/t13-,16+,17-/m0/s1
InChIKeyFGQXGSTWSASYPC-XKQJLSEDSA-N
XLogP2.59
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide?
The IUPAC name of N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide (CID 59677005) is N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide is CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@H](N)C1.
What is the InChIKey of N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide?
The InChIKey is FGQXGSTWSASYPC-XKQJLSEDSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-25(2)20(27)13-5-7-17(16(22)9-13)24-19(26)18-10-12-4-6-15(21)8-14(12)11-23-18/h4,6,8,10-11,13,16-17H,3,5,7,9,22H2,1-2H3,(H,24,26)/t13-,16+,17-/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide?
N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide is sourced from PubChem (CID 59677005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).