tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate

C17H20ClN3O4 — CID 86595472

IUPACtert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(24)20-9-8-19-15(23)12-13(22)10-6-4-5-7-11(10)14(18)21-12/h4-7,22H,8-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyUSFZFTVOSCJKTQ-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate

tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate (PubChem CID 86595472) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate
PubChem CID86595472
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nametert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(24)20-9-8-19-15(23)12-13(22)10-6-4-5-7-11(10)14(18)21-12/h4-7,22H,8-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyUSFZFTVOSCJKTQ-UHFFFAOYSA-N
XLogP2.85
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.85
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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Related Compounds

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tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
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tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate (CID 86595472) is tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate?
The InChIKey is USFZFTVOSCJKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(24)20-9-8-19-15(23)12-13(22)10-6-4-5-7-11(10)14(18)21-12/h4-7,22H,8-9H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate has a molecular weight of 365.82 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 86595472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).