N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide

C30H39N3O5 — CID 73039250

IUPACN-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C30H39N3O5/c1-19(11-8-15-30(4,5)32-21(3)34)9-6-10-20(2)14-16-33-24-17-22(35)18-26(37)28(24)31-27-23(29(33)38)12-7-13-25(27)36/h7,9,12-14,17-18,31,35-37H,6,8,10-11,15-16H2,1-5H3,(H,32,34)
InChIKeyVKGGAYOXFIKELK-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.26
Rot. Bonds10

About N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide

N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide (PubChem CID 73039250) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide
PubChem CID73039250
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC NameN-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C30H39N3O5/c1-19(11-8-15-30(4,5)32-21(3)34)9-6-10-20(2)14-16-33-24-17-22(35)18-26(37)28(24)31-27-23(29(33)38)12-7-13-25(27)36/h7,9,12-14,17-18,31,35-37H,6,8,10-11,15-16H2,1-5H3,(H,32,34)
InChIKeyVKGGAYOXFIKELK-UHFFFAOYSA-N
XLogP6.26
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide?
The IUPAC name of N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide (CID 73039250) is N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide.
What is the SMILES notation for N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide?
The canonical SMILES for N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide is CC(=O)NC(C)(C)CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.
What is the InChIKey of N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide?
The InChIKey is VKGGAYOXFIKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-19(11-8-15-30(4,5)32-21(3)34)9-6-10-20(2)14-16-33-24-17-22(35)18-26(37)28(24)31-27-23(29(33)38)12-7-13-25(27)36/h7,9,12-14,17-18,31,35-37H,6,8,10-11,15-16H2,1-5H3,(H,32,34).
What are the key properties of N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide?
N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide has a molecular weight of 521.66 g/mol, XLogP of 6.26, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide is sourced from PubChem (CID 73039250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).