(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C18H29N5O5 — CID 101044481

IUPAC(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C18H29N5O5/c1-9-13(24)19-10(2)14(25)22-18(4,5)17(28)21-11(3)16(27)23-8-6-7-12(23)15(26)20-9/h9-12H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,28)(H,22,25)/t9-,10-,11-,12+/m0/s1
InChIKeyAKMIASVHJADXOH-FIQHERPVSA-N
MW395.46 g/mol
LogP-1.60
Rot. Bonds

About (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 101044481) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
PubChem CID101044481
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C18H29N5O5/c1-9-13(24)19-10(2)14(25)22-18(4,5)17(28)21-11(3)16(27)23-8-6-7-12(23)15(26)20-9/h9-12H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,28)(H,22,25)/t9-,10-,11-,12+/m0/s1
InChIKeyAKMIASVHJADXOH-FIQHERPVSA-N
XLogP-1.60
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

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CID 10940750
(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
(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
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2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
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3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 101044481) is (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The InChIKey is AKMIASVHJADXOH-FIQHERPVSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-9-13(24)19-10(2)14(25)22-18(4,5)17(28)21-11(3)16(27)23-8-6-7-12(23)15(26)20-9/h9-12H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,28)(H,22,25)/t9-,10-,11-,12+/m0/s1.
What are the key properties of (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 395.46 g/mol, XLogP of -1.60, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 101044481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).