3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C25H21ClN4O3 — CID 21216828

IUPAC3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5cc(Cl)ccc5n(CCCN)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C25H21ClN4O3/c1-29-16-7-5-13(33-2)11-15(16)18-20-21(25(32)28-24(20)31)19-14-10-12(26)4-6-17(14)30(9-3-8-27)23(19)22(18)29/h4-7,10-11H,3,8-9,27H2,1-2H3,(H,28,31,32)
InChIKeyQKDPHMTWTYNVTI-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.33
Rot. Bonds4

About 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 21216828) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID21216828
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5cc(Cl)ccc5n(CCCN)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C25H21ClN4O3/c1-29-16-7-5-13(33-2)11-15(16)18-20-21(25(32)28-24(20)31)19-14-10-12(26)4-6-17(14)30(9-3-8-27)23(19)22(18)29/h4-7,10-11H,3,8-9,27H2,1-2H3,(H,28,31,32)
InChIKeyQKDPHMTWTYNVTI-UHFFFAOYSA-N
XLogP4.33
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione 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 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 21216828) is 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc2c(c1)c1c3c(c4c5cc(Cl)ccc5n(CCCN)c4c1n2C)C(=O)NC3=O.
What is the InChIKey of 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is QKDPHMTWTYNVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-29-16-7-5-13(33-2)11-15(16)18-20-21(25(32)28-24(20)31)19-14-10-12(26)4-6-17(14)30(9-3-8-27)23(19)22(18)29/h4-7,10-11H,3,8-9,27H2,1-2H3,(H,28,31,32).
What are the key properties of 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 460.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-7-chloro-19-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 21216828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).