(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C38H54N6O5 — CID 56657801

IUPAC(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O
InChIInChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25-,30-,31+,32-,33+/m0/s1
InChIKeyJPJYOPNEGMWFJL-RVNUKJHSSA-N
MW674.89 g/mol
LogP4.72
Rot. Bonds11

About (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 56657801) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID56657801
Molecular FormulaC38H54N6O5
Molecular Weight674.89 g/mol
Exact Mass674.42
IUPAC Name(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O
InChIInChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25-,30-,31+,32-,33+/m0/s1
InChIKeyJPJYOPNEGMWFJL-RVNUKJHSSA-N
XLogP4.72
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.89
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 56657801) is (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O.
What is the InChIKey of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is JPJYOPNEGMWFJL-RVNUKJHSSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25-,30-,31+,32-,33+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 674.89 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(4-piperidin-1-ylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56657801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).