N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide

C29H32N6O4 — CID 90425443

About N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 90425443) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide
• PubChem CID: 90425443
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2nc([C@@]3(NC(=O)C4CCOCC4)CCNC3)n3c2c1OC[C@@H]3c1ccccn1
• InChI: InChI=1S/C29H32N6O4/c1-17-24(18(2)39-34-17)20-6-7-22-25-26(20)38-15-23(21-5-3-4-11-31-21)35(25)28(32-22)29(10-12-30-16-29)33-27(36)19-8-13-37-14-9-19/h3-7,11,19,23,30H,8-10,12-16H2,1-2H3,(H,33,36)/t23-,29-/m1/s1
• InChIKey: NLGLTWKSYSMHSR-RNWIMVQKSA-N
• XLogP: 3.42
• TPSA: 116.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide?

The IUPAC name of N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide (CID 90425443) is N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide?

The canonical SMILES for N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide is Cc1noc(C)c1-c1ccc2nc([C@@]3(NC(=O)C4CCOCC4)CCNC3)n3c2c1OC[C@@H]3c1ccccn1.

What is the InChIKey of N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide?

The InChIKey is NLGLTWKSYSMHSR-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-17-24(18(2)39-34-17)20-6-7-22-25-26(20)38-15-23(21-5-3-4-11-31-21)35(25)28(32-22)29(10-12-30-16-29)33-27(36)19-8-13-37-14-9-19/h3-7,11,19,23,30H,8-10,12-16H2,1-2H3,(H,33,36)/t23-,29-/m1/s1.

What are the key properties of N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide?

N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 90425443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).