methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

C30H34N2O2 — CID 10647393

IUPACmethyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C30H34N2O2/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/h7-14,17-18,27,31H,15-16H2,1-6H3
InChIKeySWSVGAKTACPKAK-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.11
Rot. Bonds2

About methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (PubChem CID 10647393) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
PubChem CID10647393
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Namemethyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C30H34N2O2/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/h7-14,17-18,27,31H,15-16H2,1-6H3
InChIKeySWSVGAKTACPKAK-UHFFFAOYSA-N
XLogP7.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate with MolForge

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Related Compounds

methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 15410718
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10839863
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10578287
methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
CID 143004694
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609
methyl 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylate
CID 71584533
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
CID 10025561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The IUPAC name of methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (CID 10647393) is methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.
What is the SMILES notation for methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The canonical SMILES for methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is COC(=O)c1ccc(C2Nc3ccccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The InChIKey is SWSVGAKTACPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/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/h7-14,17-18,27,31H,15-16H2,1-6H3.
What are the key properties of methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate has a molecular weight of 454.61 g/mol, XLogP of 7.11, 2 rotatable bonds, 1 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-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is sourced from PubChem (CID 10647393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).