(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H29N3O5 — CID 74226741

IUPAC(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)24-22(28)21-12-16-6-4-5-7-17(16)13-25(21)14-19(27)15-31-20-10-8-18(9-11-20)26(29)30/h4-11,19,21,27H,12-15H2,1-3H3,(H,24,28)/t19?,21-/m0/s1
InChIKeyKZQOAXNPIQYUHK-QWAKEFERSA-N
MW427.50 g/mol
LogP2.68
Rot. Bonds7

About (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 74226741) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID74226741
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)24-22(28)21-12-16-6-4-5-7-17(16)13-25(21)14-19(27)15-31-20-10-8-18(9-11-20)26(29)30/h4-11,19,21,27H,12-15H2,1-3H3,(H,24,28)/t19?,21-/m0/s1
InChIKeyKZQOAXNPIQYUHK-QWAKEFERSA-N
XLogP2.68
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 69385921
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100852297
(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040234
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145287439

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 74226741) is (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KZQOAXNPIQYUHK-QWAKEFERSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)24-22(28)21-12-16-6-4-5-7-17(16)13-25(21)14-19(27)15-31-20-10-8-18(9-11-20)26(29)30/h4-11,19,21,27H,12-15H2,1-3H3,(H,24,28)/t19?,21-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 74226741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).