7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C29H29N5O — CID 153493427

About 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 153493427) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 153493427
• Molecular Formula: C29H29N5O
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.24
• IUPAC Name: 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4c(c3)OCCN4C)ncc3c2ccn3CC2CCNCC2)cc1
• InChI: InChI=1S/C29H29N5O/c1-30-23-6-3-21(4-7-23)28-24-11-14-34(19-20-9-12-31-13-10-20)26(24)18-32-29(28)22-5-8-25-27(17-22)35-16-15-33(25)2/h3-8,11,14,17-18,20,31H,9-10,12-13,15-16,19H2,2H3
• InChIKey: SWNSVKFLRFNVOX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 46.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 153493427) is 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is [C-]#[N+]c1ccc(-c2c(-c3ccc4c(c3)OCCN4C)ncc3c2ccn3CC2CCNCC2)cc1.

What is the InChIKey of 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is SWNSVKFLRFNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-30-23-6-3-21(4-7-23)28-24-11-14-34(19-20-9-12-31-13-10-20)26(24)18-32-29(28)22-5-8-25-27(17-22)35-16-15-33(25)2/h3-8,11,14,17-18,20,31H,9-10,12-13,15-16,19H2,2H3.

What are the key properties of 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 463.59 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 153493427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).