17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C25H33Cl2N5O8 — CID 162898164

About 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 162898164) has the molecular formula C25H33Cl2N5O8 and a molecular weight of 602.47 g/mol. Its IUPAC name is 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

• Compound Name: 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• PubChem CID: 162898164
• Molecular Formula: C25H33Cl2N5O8
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.17
• IUPAC Name: 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• SMILES: CC(O)C1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O
• InChI: InChI=1S/C25H33Cl2N5O8/c1-11(34)19-23(38)29-16(10-33)22(37)28-15(13-6-4-3-5-7-13)8-17(36)30-20(12(2)35)25(40)32-9-14(26)18(27)21(32)24(39)31-19/h3-7,11-12,14-16,18-21,33-35H,8-10H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,31,39)
• InChIKey: DURHAIKRNROMJV-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 197.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The IUPAC name of 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 162898164) is 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

What is the SMILES notation for 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The canonical SMILES for 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CC(O)C1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O.

What is the InChIKey of 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The InChIKey is DURHAIKRNROMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O8/c1-11(34)19-23(38)29-16(10-33)22(37)28-15(13-6-4-3-5-7-13)8-17(36)30-20(12(2)35)25(40)32-9-14(26)18(27)21(32)24(39)31-19/h3-7,11-12,14-16,18-21,33-35H,8-10H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,31,39).

What are the key properties of 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 602.47 g/mol, XLogP of -2.12, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 162898164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).