8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide

C34H48N8O3S — CID 146501446

About 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide

8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 146501446) has the molecular formula C34H48N8O3S and a molecular weight of 648.88 g/mol. Its IUPAC name is 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 146501446
• Molecular Formula: C34H48N8O3S
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.36
• IUPAC Name: 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CC1(C)CCC(N2CCC(OCc3csc(NC(=O)c4nn(C5CCCCO5)c5c4C(C)(C)Cc4cnc(N)nc4-5)n3)CC2)CC1
• InChI: InChI=1S/C34H48N8O3S/c1-33(2)12-8-23(9-13-33)41-14-10-24(11-15-41)45-19-22-20-46-32(37-22)39-30(43)28-26-29(42(40-28)25-7-5-6-16-44-25)27-21(17-34(26,3)4)18-36-31(35)38-27/h18,20,23-25H,5-17,19H2,1-4H3,(H2,35,36,38)(H,37,39,43)
• InChIKey: HOAAJQMOUKXWRT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide (CID 146501446) is 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide is CC1(C)CCC(N2CCC(OCc3csc(NC(=O)c4nn(C5CCCCO5)c5c4C(C)(C)Cc4cnc(N)nc4-5)n3)CC2)CC1.

What is the InChIKey of 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is HOAAJQMOUKXWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O3S/c1-33(2)12-8-23(9-13-33)41-14-10-24(11-15-41)45-19-22-20-46-32(37-22)39-30(43)28-26-29(42(40-28)25-7-5-6-16-44-25)27-21(17-34(26,3)4)18-36-31(35)38-27/h18,20,23-25H,5-17,19H2,1-4H3,(H2,35,36,38)(H,37,39,43).

What are the key properties of 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide?

8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 648.88 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-N-[4-[[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4,4-dimethyl-1-(oxan-2-yl)-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 146501446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).