17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C24H41N5O2 — CID 157015363

IUPAC17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(CC(C)C)CCCNC2=O
InChIInChI=1S/C24H41N5O2/c1-17(2)10-14-29-21-9-8-19-15-20(21)23(27-29)24(31)25-11-6-13-28(16-18(3)4)12-5-7-22(30)26-19/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyXWJWWGPWJRONRP-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.77
Rot. Bonds5

About 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 157015363) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

Molecular Properties

Compound Name17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID157015363
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(CC(C)C)CCCNC2=O
InChIInChI=1S/C24H41N5O2/c1-17(2)10-14-29-21-9-8-19-15-20(21)23(27-29)24(31)25-11-6-13-28(16-18(3)4)12-5-7-22(30)26-19/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyXWJWWGPWJRONRP-UHFFFAOYSA-N
XLogP2.77
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The IUPAC name of 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 157015363) is 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.
What is the SMILES notation for 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The canonical SMILES for 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is CC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(CC(C)C)CCCNC2=O.
What is the InChIKey of 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The InChIKey is XWJWWGPWJRONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-17(2)10-14-29-21-9-8-19-15-20(21)23(27-29)24(31)25-11-6-13-28(16-18(3)4)12-5-7-22(30)26-19/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione has a molecular weight of 431.63 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-methylbutyl)-7-(2-methylpropyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is sourced from PubChem (CID 157015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).