methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C29H42N4O3 — CID 159668328

About methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 159668328) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 159668328
• Molecular Formula: C29H42N4O3
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.33
• IUPAC Name: methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: C.CC(=O)N1c2ccc(-c3ccc(CNC4CCNCC4)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
• InChI: InChI=1S/C28H38N4O3.CH4/c1-18(2)35-28(34)31-26-15-19(3)32(20(4)33)27-10-9-23(16-25(26)27)22-7-5-21(6-8-22)17-30-24-11-13-29-14-12-24;/h5-10,16,18-19,24,26,29-30H,11-15,17H2,1-4H3,(H,31,34);1H4/t19-,26+;/m0./s1
• InChIKey: MTRVHNHMALLLOP-ZSLVVFSXSA-N
• XLogP: 5.15
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 159668328) is methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is C.CC(=O)N1c2ccc(-c3ccc(CNC4CCNCC4)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.

What is the InChIKey of methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is MTRVHNHMALLLOP-ZSLVVFSXSA-N. The full InChI is InChI=1S/C28H38N4O3.CH4/c1-18(2)35-28(34)31-26-15-19(3)32(20(4)33)27-10-9-23(16-25(26)27)22-7-5-21(6-8-22)17-30-24-11-13-29-14-12-24;/h5-10,16,18-19,24,26,29-30H,11-15,17H2,1-4H3,(H,31,34);1H4/t19-,26+;/m0./s1.

What are the key properties of methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 494.68 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(piperidin-4-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 159668328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).