3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide

C26H26ClN7O — CID 123508494

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide (PubChem CID 123508494) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
• PubChem CID: 123508494
• Molecular Formula: C26H26ClN7O
• Molecular Weight: 488.00 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCCc2ccccc2-c2cnc1[nH]2
• InChI: InChI=1S/C26H26ClN7O/c27-20-12-13-24(34-17-29-32-33-34)19(15-20)11-14-25(35)30-22-10-4-2-1-3-7-18-8-5-6-9-21(18)23-16-28-26(22)31-23/h5-6,8-9,11-17,22H,1-4,7,10H2,(H,28,31)(H,30,35)/t22-/m0/s1
• InChIKey: DZCOYYDKRBXIPD-QFIPXVFZSA-N
• XLogP: 5.08
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide (CID 123508494) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide.

What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide?

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCCc2ccccc2-c2cnc1[nH]2.

What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide?

The InChIKey is DZCOYYDKRBXIPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClN7O/c27-20-12-13-24(34-17-29-32-33-34)19(15-20)11-14-25(35)30-22-10-4-2-1-3-7-18-8-5-6-9-21(18)23-16-28-26(22)31-23/h5-6,8-9,11-17,22H,1-4,7,10H2,(H,28,31)(H,30,35)/t22-/m0/s1.

What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide?

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide has a molecular weight of 488.00 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide is sourced from PubChem (CID 123508494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).