(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

C20H32N4O4 — CID 23426982

IUPAC(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCC(C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C20H32N4O4/c1-11(2)15-19(27)23-9-5-8-14(23)18(26)22-16(12(3)4)20(28)24-10-6-7-13(24)17(25)21-15/h11-16H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t13-,14-,15+,16?/m0/s1
InChIKeyJDQWFMXPVVWMMH-LSVZVQIISA-N
MW392.50 g/mol
LogP0.26
Rot. Bonds2

About (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (PubChem CID 23426982) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
PubChem CID23426982
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCC(C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C20H32N4O4/c1-11(2)15-19(27)23-9-5-8-14(23)18(26)22-16(12(3)4)20(28)24-10-6-7-13(24)17(25)21-15/h11-16H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t13-,14-,15+,16?/m0/s1
InChIKeyJDQWFMXPVVWMMH-LSVZVQIISA-N
XLogP0.26
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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2-[(3S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-2,8,11,14,17-pentaoxo-15-propan-2-yl-1,7,10,16-tetrazatricyclo[16.3.0.03,7]henicosan-12-yl]acetic acid
CID 165002059
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206
(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione
CID 6712315
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 162934765

Frequently Asked Questions

What is the IUPAC name of (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (CID 23426982) is (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is CC(C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The InChIKey is JDQWFMXPVVWMMH-LSVZVQIISA-N. The full InChI is InChI=1S/C20H32N4O4/c1-11(2)15-19(27)23-9-5-8-14(23)18(26)22-16(12(3)4)20(28)24-10-6-7-13(24)17(25)21-15/h11-16H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t13-,14-,15+,16?/m0/s1.
What are the key properties of (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone has a molecular weight of 392.50 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 23426982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).