N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide

C20H25N3O3S — CID 154818890

IUPACN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c2ncccc2c1
InChIInChI=1S/C20H25N3O3S/c1-13-7-15-3-2-6-21-20(15)19(8-13)27(24,25)22-16-9-17-12-26-18(14-4-5-14)11-23(17)10-16/h2-3,6-8,14,16-18,22H,4-5,9-12H2,1H3/t16-,17+,18+/m1/s1
InChIKeyBSGVUAMOYYZJTD-SQNIBIBYSA-N
MW387.51 g/mol
LogP2.07
Rot. Bonds4

About N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide

N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide (PubChem CID 154818890) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide
PubChem CID154818890
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c2ncccc2c1
InChIInChI=1S/C20H25N3O3S/c1-13-7-15-3-2-6-21-20(15)19(8-13)27(24,25)22-16-9-17-12-26-18(14-4-5-14)11-23(17)10-16/h2-3,6-8,14,16-18,22H,4-5,9-12H2,1H3/t16-,17+,18+/m1/s1
InChIKeyBSGVUAMOYYZJTD-SQNIBIBYSA-N
XLogP2.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide?
The IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide (CID 154818890) is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide is Cc1cc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c2ncccc2c1.
What is the InChIKey of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide?
The InChIKey is BSGVUAMOYYZJTD-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-7-15-3-2-6-21-20(15)19(8-13)27(24,25)22-16-9-17-12-26-18(14-4-5-14)11-23(17)10-16/h2-3,6-8,14,16-18,22H,4-5,9-12H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide?
N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylquinoline-8-sulfonamide is sourced from PubChem (CID 154818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).