methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

C30H32N2O2 — CID 15410718

IUPACmethyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C30H32N2O2/c1-29(2)15-16-30(3,4)23-18-26-21(17-22(23)29)27(19-11-13-20(14-12-19)28(33)34-6)31-24-9-7-8-10-25(24)32(26)5/h7-14,17-18H,15-16H2,1-6H3
InChIKeyIRTLZPMIWUVIFX-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.07
Rot. Bonds2

About methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (PubChem CID 15410718) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
PubChem CID15410718
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Namemethyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C30H32N2O2/c1-29(2)15-16-30(3,4)23-18-26-21(17-22(23)29)27(19-11-13-20(14-12-19)28(33)34-6)31-24-9-7-8-10-25(24)32(26)5/h7-14,17-18H,15-16H2,1-6H3
InChIKeyIRTLZPMIWUVIFX-UHFFFAOYSA-N
XLogP7.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate with MolForge

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Related Compounds

methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10578287
4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
CID 10324266
4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
CID 59295097
methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10647393
4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
CID 54456369
4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
CID 10597511
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
CID 10840132
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
CID 10025561
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 4-(7,7,10,10-tetramethyl-4-oxo-3,5,8,9-tetrahydrobenzo[h][1,5]benzodiazepin-2-yl)benzoate
CID 10341185

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The IUPAC name of methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (CID 15410718) is methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.
What is the SMILES notation for methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The canonical SMILES for methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is COC(=O)c1ccc(C2=Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The InChIKey is IRTLZPMIWUVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-29(2)15-16-30(3,4)23-18-26-21(17-22(23)29)27(19-11-13-20(14-12-19)28(33)34-6)31-24-9-7-8-10-25(24)32(26)5/h7-14,17-18H,15-16H2,1-6H3.
What are the key properties of methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate has a molecular weight of 452.60 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is sourced from PubChem (CID 15410718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).