10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one

C20H21N7O — CID 163651620

IUPAC10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one
SMILESCN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
InChIInChI=1S/C20H21N7O/c1-25-12-18-17(11-26(2)24-18)13-6-15-16(9-22-20(15)21-7-13)14-8-23-27(10-14)5-3-4-19(25)28/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyIMSFHJBONZQKCR-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.58
Rot. Bonds

About 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one

10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one (PubChem CID 163651620) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one.

Molecular Properties

Compound Name10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one
PubChem CID163651620
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one
SMILESCN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
InChIInChI=1S/C20H21N7O/c1-25-12-18-17(11-26(2)24-18)13-6-15-16(9-22-20(15)21-7-13)14-8-23-27(10-14)5-3-4-19(25)28/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyIMSFHJBONZQKCR-UHFFFAOYSA-N
XLogP2.58
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one?
The IUPAC name of 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one (CID 163651620) is 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one.
What is the SMILES notation for 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one?
The canonical SMILES for 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one is CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O.
What is the InChIKey of 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one?
The InChIKey is IMSFHJBONZQKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-25-12-18-17(11-26(2)24-18)13-6-15-16(9-22-20(15)21-7-13)14-8-23-27(10-14)5-3-4-19(25)28/h6-11H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one?
10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one has a molecular weight of 375.44 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one is sourced from PubChem (CID 163651620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).