oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

C30H34N4O4 — CID 69150153

IUPACoxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C30H34N4O4/c35-29(23-14-22-8-4-5-9-27(22)31-15-23)34-18-24-16-33(17-25(24)19-34)12-10-28(21-6-2-1-3-7-21)32-30(36)38-26-11-13-37-20-26/h1-9,14-15,24-26,28H,10-13,16-20H2,(H,32,36)/t24-,25?,26?,28?/m0/s1
InChIKeySMHRKQRXYXYRHK-RFVKBHEBSA-N
MW514.63 g/mol
LogP3.89
Rot. Bonds7

About oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (PubChem CID 69150153) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
PubChem CID69150153
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Nameoxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C30H34N4O4/c35-29(23-14-22-8-4-5-9-27(22)31-15-23)34-18-24-16-33(17-25(24)19-34)12-10-28(21-6-2-1-3-7-21)32-30(36)38-26-11-13-37-20-26/h1-9,14-15,24-26,28H,10-13,16-20H2,(H,32,36)/t24-,25?,26?,28?/m0/s1
InChIKeySMHRKQRXYXYRHK-RFVKBHEBSA-N
XLogP3.89
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The IUPAC name of oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (CID 69150153) is oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is O=C(NC(CCN1CC2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]2C1)c1ccccc1)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The InChIKey is SMHRKQRXYXYRHK-RFVKBHEBSA-N. The full InChI is InChI=1S/C30H34N4O4/c35-29(23-14-22-8-4-5-9-27(22)31-15-23)34-18-24-16-33(17-25(24)19-34)12-10-28(21-6-2-1-3-7-21)32-30(36)38-26-11-13-37-20-26/h1-9,14-15,24-26,28H,10-13,16-20H2,(H,32,36)/t24-,25?,26?,28?/m0/s1.
What are the key properties of oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate has a molecular weight of 514.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[3-[(3aS)-5-(quinoline-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 69150153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).