(1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C23H27N5O3 — CID 172661531

About (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172661531) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 172661531
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: Cc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N(C)Cc4ccn[nH]4)c(=O)n2C3)o1
• InChI: InChI=1S/C23H27N5O3/c1-15-3-4-19(31-15)14-27-10-16-9-17(12-27)21-6-5-20(23(30)28(21)11-16)22(29)26(2)13-18-7-8-24-25-18/h3-8,16-17H,9-14H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: VYXAHKCSAAIEFG-DLBZAZTESA-N
• XLogP: 2.36
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172661531) is (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N(C)Cc4ccn[nH]4)c(=O)n2C3)o1.

What is the InChIKey of (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is VYXAHKCSAAIEFG-DLBZAZTESA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-3-4-19(31-15)14-27-10-16-9-17(12-27)21-6-5-20(23(30)28(21)11-16)22(29)26(2)13-18-7-8-24-25-18/h3-8,16-17H,9-14H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.

What are the key properties of (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172661531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).