1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one

C28H42ClN5O3 — CID 133071651

About 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one

1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133071651) has the molecular formula C28H42ClN5O3 and a molecular weight of 532.13 g/mol. Its IUPAC name is 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133071651
• Molecular Formula: C28H42ClN5O3
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
• SMILES: Cc1onc(C(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)c1CN(C)C
• InChI: InChI=1S/C28H42ClN5O3/c1-19(2)15-26(35)34-12-8-11-32(20(3)4)13-14-33(17-22-9-10-23(29)16-25(22)34)28(36)27-24(18-31(6)7)21(5)37-30-27/h9-10,16,19-20H,8,11-15,17-18H2,1-7H3
• InChIKey: WEAXAMBULCZNGA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one (CID 133071651) is 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one is Cc1onc(C(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)c1CN(C)C.

What is the InChIKey of 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is WEAXAMBULCZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN5O3/c1-19(2)15-26(35)34-12-8-11-32(20(3)4)13-14-33(17-22-9-10-23(29)16-25(22)34)28(36)27-24(18-31(6)7)21(5)37-30-27/h9-10,16,19-20H,8,11-15,17-18H2,1-7H3.

What are the key properties of 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one?

1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 532.13 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133071651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).