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

C26H38N6O2 — CID 157011619

IUPAC17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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(Cc1cccnc1)CCCNC2=O
InChIInChI=1S/C26H38N6O2/c1-19(2)10-15-32-23-9-8-21-16-22(23)25(30-32)26(34)28-12-5-14-31(13-4-7-24(33)29-21)18-20-6-3-11-27-17-20/h3,6,11,17,19,21H,4-5,7-10,12-16,18H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyBULWYJBLKRBIAW-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.71
Rot. Bonds5

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

17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 157011619) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID157011619
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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(Cc1cccnc1)CCCNC2=O
InChIInChI=1S/C26H38N6O2/c1-19(2)10-15-32-23-9-8-21-16-22(23)25(30-32)26(34)28-12-5-14-31(13-4-7-24(33)29-21)18-20-6-3-11-27-17-20/h3,6,11,17,19,21H,4-5,7-10,12-16,18H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyBULWYJBLKRBIAW-UHFFFAOYSA-N
XLogP2.71
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione with MolForge

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Related Compounds

7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011151
17-(3-methylbutyl)-7-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013499
7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013013
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155504095
[(2R)-2-(1-hydroxyethyl)pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 126837846
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
(5S)-3,5-dimethyl-5-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 96513816
6-propan-2-yl-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942129
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-3-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343430

Frequently Asked Questions

What is the IUPAC name of 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 157011619) is 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc1cccnc1)CCCNC2=O.
What is the InChIKey of 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The InChIKey is BULWYJBLKRBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-19(2)10-15-32-23-9-8-21-16-22(23)25(30-32)26(34)28-12-5-14-31(13-4-7-24(33)29-21)18-20-6-3-11-27-17-20/h3,6,11,17,19,21H,4-5,7-10,12-16,18H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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 466.63 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-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 157011619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).