6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

C27H31N3O3 — CID 71660508

IUPAC6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-22(19-11-7-5-8-12-19)28-26(31)21-17-24(30-15-16-33-18-25(21)30)27(32)29-23(4-2)20-13-9-6-10-14-20/h5-14,17,22-23H,3-4,15-16,18H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1
InChIKeyOIAHOHDKGALLJK-DHIUTWEWSA-N
MW445.56 g/mol
LogP4.78
Rot. Bonds8

About 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71660508) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

Compound Name6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID71660508
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-22(19-11-7-5-8-12-19)28-26(31)21-17-24(30-15-16-33-18-25(21)30)27(32)29-23(4-2)20-13-9-6-10-14-20/h5-14,17,22-23H,3-4,15-16,18H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1
InChIKeyOIAHOHDKGALLJK-DHIUTWEWSA-N
XLogP4.78
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The IUPAC name of 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71660508) is 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.
What is the SMILES notation for 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The canonical SMILES for 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccccc1.
What is the InChIKey of 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is OIAHOHDKGALLJK-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-22(19-11-7-5-8-12-19)28-26(31)21-17-24(30-15-16-33-18-25(21)30)27(32)29-23(4-2)20-13-9-6-10-14-20/h5-14,17,22-23H,3-4,15-16,18H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1.
What are the key properties of 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,8-N-bis[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71660508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).