(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C25H35N5O6 — CID 11762842

IUPAC(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H35N5O6/c1-3-16-22(33)29-19(14-31)23(34)28-18(15-9-6-5-7-10-15)13-21(32)26-17(4-2)25(36)30-12-8-11-20(30)24(35)27-16/h5-7,9-10,16-20,31H,3-4,8,11-14H2,1-2H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/t16-,17-,18+,19-,20-/m0/s1
InChIKeyQVPGTVRJQRWWFX-KNJMJIDISA-N
MW501.58 g/mol
LogP-0.49
Rot. Bonds4

About (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 11762842) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

Compound Name(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID11762842
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H35N5O6/c1-3-16-22(33)29-19(14-31)23(34)28-18(15-9-6-5-7-10-15)13-21(32)26-17(4-2)25(36)30-12-8-11-20(30)24(35)27-16/h5-7,9-10,16-20,31H,3-4,8,11-14H2,1-2H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/t16-,17-,18+,19-,20-/m0/s1
InChIKeyQVPGTVRJQRWWFX-KNJMJIDISA-N
XLogP-0.49
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The IUPAC name of (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 11762842) is (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.
What is the SMILES notation for (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The canonical SMILES for (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The InChIKey is QVPGTVRJQRWWFX-KNJMJIDISA-N. The full InChI is InChI=1S/C25H35N5O6/c1-3-16-22(33)29-19(14-31)23(34)28-18(15-9-6-5-7-10-15)13-21(32)26-17(4-2)25(36)30-12-8-11-20(30)24(35)27-16/h5-7,9-10,16-20,31H,3-4,8,11-14H2,1-2H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
(3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 501.58 g/mol, XLogP of -0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 11762842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).