(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

C23H29Cl2N3O2 — CID 163333714

IUPAC(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C23H27N3O2.2ClH/c27-23(21-10-17-8-4-5-9-18(17)12-24-21)25-19-11-20-15-28-22(14-26(20)13-19)16-6-2-1-3-7-16;;/h1-9,19-22,24H,10-15H2,(H,25,27);2*1H/t19-,20+,21-,22-;;/m1../s1
InChIKeySSQGTIHVDGFCCN-JJTFQUAHSA-N
MW450.41 g/mol
LogP2.88
Rot. Bonds3

About (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (PubChem CID 163333714) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
PubChem CID163333714
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C23H27N3O2.2ClH/c27-23(21-10-17-8-4-5-9-18(17)12-24-21)25-19-11-20-15-28-22(14-26(20)13-19)16-6-2-1-3-7-16;;/h1-9,19-22,24H,10-15H2,(H,25,27);2*1H/t19-,20+,21-,22-;;/m1../s1
InChIKeySSQGTIHVDGFCCN-JJTFQUAHSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

(3R)-N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333893
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
(2S)-2-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyrrolidine-1,2-dicarboxamide
CID 155502661
N-(2-phenylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119281644
N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205
(2S,5S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 163334006
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
CID 155494372
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
CID 155506593

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The IUPAC name of (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (CID 163333714) is (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is Cl.Cl.O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The InChIKey is SSQGTIHVDGFCCN-JJTFQUAHSA-N. The full InChI is InChI=1S/C23H27N3O2.2ClH/c27-23(21-10-17-8-4-5-9-18(17)12-24-21)25-19-11-20-15-28-22(14-26(20)13-19)16-6-2-1-3-7-16;;/h1-9,19-22,24H,10-15H2,(H,25,27);2*1H/t19-,20+,21-,22-;;/m1../s1.
What are the key properties of (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 163333714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).