18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde

C22H20N4O2S3 — CID 122502660

IUPAC18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
SMILESCCCn1c2cc(C=O)sc2c2c3nsnc3c3c4sc(OC)cc4n(CCC)c3c21
InChIInChI=1S/C22H20N4O2S3/c1-4-6-25-12-8-11(10-27)29-21(12)15-17-18(24-31-23-17)16-20(19(15)25)26(7-5-2)13-9-14(28-3)30-22(13)16/h8-10H,4-7H2,1-3H3
InChIKeyZQEZAJPZXZXWEG-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.67
Rot. Bonds6

About 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde

18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde (PubChem CID 122502660) has the molecular formula C22H20N4O2S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde.

Molecular Properties

Compound Name18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
PubChem CID122502660
Molecular FormulaC22H20N4O2S3
Molecular Weight468.63 g/mol
Exact Mass468.07
IUPAC Name18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
SMILESCCCn1c2cc(C=O)sc2c2c3nsnc3c3c4sc(OC)cc4n(CCC)c3c21
InChIInChI=1S/C22H20N4O2S3/c1-4-6-25-12-8-11(10-27)29-21(12)15-17-18(24-31-23-17)16-20(19(15)25)26(7-5-2)13-9-14(28-3)30-22(13)16/h8-10H,4-7H2,1-3H3
InChIKeyZQEZAJPZXZXWEG-UHFFFAOYSA-N
XLogP6.67
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The IUPAC name of 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde (CID 122502660) is 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde.
What is the SMILES notation for 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The canonical SMILES for 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde is CCCn1c2cc(C=O)sc2c2c3nsnc3c3c4sc(OC)cc4n(CCC)c3c21.
What is the InChIKey of 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The InChIKey is ZQEZAJPZXZXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S3/c1-4-6-25-12-8-11(10-27)29-21(12)15-17-18(24-31-23-17)16-20(19(15)25)26(7-5-2)13-9-14(28-3)30-22(13)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde has a molecular weight of 468.63 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde is sourced from PubChem (CID 122502660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).