19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C33H35ClN4O3 — CID 142591725

IUPAC19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)N(C)CCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H35ClN4O3/c1-21-28-29-26(34)17-16-25-24(14-10-20-41-27-15-9-12-22-11-5-6-13-23(22)27)31(33(39)40)38(30(25)29)19-8-4-7-18-36(2)32(28)35-37(21)3/h5-6,9,11-13,15-17H,4,7-8,10,14,18-20H2,1-3H3,(H,39,40)
InChIKeyCGMPYXJHHLNZIS-UHFFFAOYSA-N
MW571.12 g/mol
LogP7.49
Rot. Bonds6

About 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591725) has the molecular formula C33H35ClN4O3 and a molecular weight of 571.12 g/mol. Its IUPAC name is 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591725
Molecular FormulaC33H35ClN4O3
Molecular Weight571.12 g/mol
Exact Mass570.24
IUPAC Name19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)N(C)CCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H35ClN4O3/c1-21-28-29-26(34)17-16-25-24(14-10-20-41-27-15-9-12-22-11-5-6-13-23(22)27)31(33(39)40)38(30(25)29)19-8-4-7-18-36(2)32(28)35-37(21)3/h5-6,9,11-13,15-17H,4,7-8,10,14,18-20H2,1-3H3,(H,39,40)
InChIKeyCGMPYXJHHLNZIS-UHFFFAOYSA-N
XLogP7.49
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591725) is 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)N(C)CCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is CGMPYXJHHLNZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O3/c1-21-28-29-26(34)17-16-25-24(14-10-20-41-27-15-9-12-22-11-5-6-13-23(22)27)31(33(39)40)38(30(25)29)19-8-4-7-18-36(2)32(28)35-37(21)3/h5-6,9,11-13,15-17H,4,7-8,10,14,18-20H2,1-3H3,(H,39,40).
What are the key properties of 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 571.12 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3,4,7-trimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).