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-methoxy-1H-indole-2-carboxamide

C19H25N3O4 — CID 155509396

IUPACN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@H]3C[C@H]4CO[C@@H](CCO)CN4C3)cc12
InChIInChI=1S/C19H25N3O4/c1-25-18-4-2-3-16-15(18)8-17(21-16)19(24)20-12-7-13-11-26-14(5-6-23)10-22(13)9-12/h2-4,8,12-14,21,23H,5-7,9-11H2,1H3,(H,20,24)/t12-,13-,14-/m0/s1
InChIKeyLXIOQOWHTKXUDB-IHRRRGAJSA-N
MW359.43 g/mol
LogP1.13
Rot. Bonds5

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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 155509396) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-carboxamide
PubChem CID155509396
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
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]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@H]3C[C@H]4CO[C@@H](CCO)CN4C3)cc12
InChIInChI=1S/C19H25N3O4/c1-25-18-4-2-3-16-15(18)8-17(21-16)19(24)20-12-7-13-11-26-14(5-6-23)10-22(13)9-12/h2-4,8,12-14,21,23H,5-7,9-11H2,1H3,(H,20,24)/t12-,13-,14-/m0/s1
InChIKeyLXIOQOWHTKXUDB-IHRRRGAJSA-N
XLogP1.13
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-3-(2-methoxyphenyl)benzamide
CID 155506896
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,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-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
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]-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-(3-methoxyphenyl)sulfanylacetamide
CID 154818260
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-methyl-2-naphthalen-1-yloxypropanamide
CID 154816885
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-chloro-4-propoxybenzamide
CID 154816835
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]-1-methylindole-3-carboxamide
CID 154817178
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

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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-carboxamide (CID 155509396) 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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H]3C[C@H]4CO[C@@H](CCO)CN4C3)cc12.
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]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is LXIOQOWHTKXUDB-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-25-18-4-2-3-16-15(18)8-17(21-16)19(24)20-12-7-13-11-26-14(5-6-23)10-22(13)9-12/h2-4,8,12-14,21,23H,5-7,9-11H2,1H3,(H,20,24)/t12-,13-,14-/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]-4-methoxy-1H-indole-2-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]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 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]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 155509396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).