N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide

C21H27N7O2 — CID 71542012

IUPACN-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
SMILESCN(C)CCNC(=O)N1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C21H27N7O2/c1-26(2)11-8-23-21(29)27-12-7-22-9-13-30-17-5-3-4-16(14-17)18-15-24-28-10-6-19(27)25-20(18)28/h3-6,10,14-15,22H,7-9,11-13H2,1-2H3,(H,23,29)
InChIKeyXNUGPWLVZXAFRD-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.46
Rot. Bonds3

About N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide

N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide (PubChem CID 71542012) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
PubChem CID71542012
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
SMILESCN(C)CCNC(=O)N1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C21H27N7O2/c1-26(2)11-8-23-21(29)27-12-7-22-9-13-30-17-5-3-4-16(14-17)18-15-24-28-10-6-19(27)25-20(18)28/h3-6,10,14-15,22H,7-9,11-13H2,1-2H3,(H,23,29)
InChIKeyXNUGPWLVZXAFRD-UHFFFAOYSA-N
XLogP1.46
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide 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 N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide (CID 71542012) is N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide is CN(C)CCNC(=O)N1CCNCCOc2cccc(c2)-c2cnn3ccc1nc23.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide?
The InChIKey is XNUGPWLVZXAFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-26(2)11-8-23-21(29)27-12-7-22-9-13-30-17-5-3-4-16(14-17)18-15-24-28-10-6-19(27)25-20(18)28/h3-6,10,14-15,22H,7-9,11-13H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide?
N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide is sourced from PubChem (CID 71542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).