N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

C19H27N3O3 — CID 155917444

IUPACN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1cnc2c(c1)CCCC2
InChIInChI=1S/C19H27N3O3/c23-6-5-17-11-22-10-15(8-16(22)12-25-17)21-19(24)14-7-13-3-1-2-4-18(13)20-9-14/h7,9,15-17,23H,1-6,8,10-12H2,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyPPAZWUULIFWVRA-ULQDDVLXSA-N
MW345.44 g/mol
LogP0.91
Rot. Bonds4

About N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 155917444) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID155917444
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1cnc2c(c1)CCCC2
InChIInChI=1S/C19H27N3O3/c23-6-5-17-11-22-10-15(8-16(22)12-25-17)21-19(24)14-7-13-3-1-2-4-18(13)20-9-14/h7,9,15-17,23H,1-6,8,10-12H2,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyPPAZWUULIFWVRA-ULQDDVLXSA-N
XLogP0.91
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 154571022
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
CID 155509787
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
CID 155498549
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methylpyrazole-3-carboxamide
CID 154569786
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-tert-butylpyrrole-3-carboxamide
CID 155504994
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methyl-1H-imidazole-4-carboxamide;formic acid
CID 163334480
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylimidazole-2-carboxamide;formic acid
CID 155939828

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 155917444) is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide is O=C(N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1cnc2c(c1)CCCC2.
What is the InChIKey of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is PPAZWUULIFWVRA-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-6-5-17-11-22-10-15(8-16(22)12-25-17)21-19(24)14-7-13-3-1-2-4-18(13)20-9-14/h7,9,15-17,23H,1-6,8,10-12H2,(H,21,24)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide?
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 155917444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).