N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide

C19H26ClN3O3 — CID 123197852

IUPACN-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc2c(O)c(C(=O)N[C@H](C)CCCCN)nc(Cl)c2c1
InChIInChI=1S/C19H26ClN3O3/c1-11(2)26-13-7-8-14-15(10-13)18(20)23-16(17(14)24)19(25)22-12(3)6-4-5-9-21/h7-8,10-12,24H,4-6,9,21H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyZBHDWJPBYYIPHQ-GFCCVEGCSA-N
MW379.89 g/mol
LogP3.63
Rot. Bonds8

About N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide

N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide (PubChem CID 123197852) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
PubChem CID123197852
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC NameN-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc2c(O)c(C(=O)N[C@H](C)CCCCN)nc(Cl)c2c1
InChIInChI=1S/C19H26ClN3O3/c1-11(2)26-13-7-8-14-15(10-13)18(20)23-16(17(14)24)19(25)22-12(3)6-4-5-9-21/h7-8,10-12,24H,4-6,9,21H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyZBHDWJPBYYIPHQ-GFCCVEGCSA-N
XLogP3.63
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide (CID 123197852) is N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide is CC(C)Oc1ccc2c(O)c(C(=O)N[C@H](C)CCCCN)nc(Cl)c2c1.
What is the InChIKey of N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide?
The InChIKey is ZBHDWJPBYYIPHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-11(2)26-13-7-8-14-15(10-13)18(20)23-16(17(14)24)19(25)22-12(3)6-4-5-9-21/h7-8,10-12,24H,4-6,9,21H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide?
N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide is sourced from PubChem (CID 123197852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).