(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid

C42H46Cl2N4O10 — CID 161221735

About (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid

(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid (PubChem CID 161221735) has the molecular formula C42H46Cl2N4O10 and a molecular weight of 837.75 g/mol. Its IUPAC name is (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
• PubChem CID: 161221735
• Molecular Formula: C42H46Cl2N4O10
• Molecular Weight: 837.75 g/mol
• Exact Mass: 836.26
• IUPAC Name: (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1C2CC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CC1(C)C
• InChI: InChI=1S/2C21H23ClN2O5/c2*1-21(2)10-17-13-8-19(29-6-4-5-28-3)15(22)7-12(13)16-9-18(25)14(20(26)27)11-23(16)24(17)21/h2*7-9,11,17H,4-6,10H2,1-3H3,(H,26,27)/t17-;/m1./s1
• InChIKey: UXPJYSLRPUTYBM-UNTBIKODSA-N
• XLogP: 6.91
• TPSA: 162.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.75
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid?

The IUPAC name of (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid (CID 161221735) is (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid.

What is the SMILES notation for (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid?

The canonical SMILES for (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1C2CC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CC1(C)C.

What is the InChIKey of (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid?

The InChIKey is UXPJYSLRPUTYBM-UNTBIKODSA-N. The full InChI is InChI=1S/2C21H23ClN2O5/c2*1-21(2)10-17-13-8-19(29-6-4-5-28-3)15(22)7-12(13)16-9-18(25)14(20(26)27)11-23(16)24(17)21/h2*7-9,11,17H,4-6,10H2,1-3H3,(H,26,27)/t17-;/m1./s1.

What are the key properties of (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid?

(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid has a molecular weight of 837.75 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid is sourced from PubChem (CID 161221735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).