(3S,6S,12S,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 14863209

IUPAC(3S,6S,12S,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)[C@@H]1NC(=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-VGWMRTNUSA-N
MW392.50 g/mol
LogP0.26
Rot. Bonds2

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

(3S,6S,12S,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 14863209) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S,6S,12S,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(3S,6S,12S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
PubChem CID14863209
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(3S,6S,12S,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)[C@@H]1NC(=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-VGWMRTNUSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,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 (3S,6S,12S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (CID 14863209) is (3S,6S,12S,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 (3S,6S,12S,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 (3S,6S,12S,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)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,12S,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-VGWMRTNUSA-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 (3S,6S,12S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
(3S,6S,12S,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 (3S,6S,12S,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 14863209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).