1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one

C27H37N5O3 — CID 136618954

About 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one

1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136618954) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 136618954
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: COCCCCN1C[C@H](C)N(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC4)c23)C[C@H]1C
• InChI: InChI=1S/C27H37N5O3/c1-17-11-24-22(25-23(26(33)29-24)13-28-32(25)16-20-7-8-20)12-21(17)27(34)31-15-18(2)30(14-19(31)3)9-5-6-10-35-4/h11-13,18-20H,5-10,14-16H2,1-4H3,(H,29,33)/t18-,19+/m1/s1
• InChIKey: HBRHIQHOVBWCOP-MOPGFXCFSA-N
• XLogP: 3.56
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136618954) is 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one is COCCCCN1C[C@H](C)N(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC4)c23)C[C@H]1C.

What is the InChIKey of 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is HBRHIQHOVBWCOP-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-17-11-24-22(25-23(26(33)29-24)13-28-32(25)16-20-7-8-20)12-21(17)27(34)31-15-18(2)30(14-19(31)3)9-5-6-10-35-4/h11-13,18-20H,5-10,14-16H2,1-4H3,(H,29,33)/t18-,19+/m1/s1.

What are the key properties of 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?

1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 479.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-8-[(2S,5R)-4-(4-methoxybutyl)-2,5-dimethylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136618954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).