tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C30H40N6O2 — CID 11855712

IUPACtert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(CN2CCC[C@@H]4CCc5cccnc5[C@H]42)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40N6O2/c1-30(2,3)38-29(37)36-24-11-5-10-23(34-18-16-33(4)17-19-34)27(24)32-25(36)20-35-15-7-9-22-13-12-21-8-6-14-31-26(21)28(22)35/h5-6,8,10-11,14,22,28H,7,9,12-13,15-20H2,1-4H3/t22-,28+/m1/s1
InChIKeyALYPPKBXSCOXAO-DFHRPNOPSA-N
MW516.69 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 11855712) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
PubChem CID11855712
Molecular FormulaC30H40N6O2
Molecular Weight516.69 g/mol
Exact Mass516.32
IUPAC Nametert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(CN2CCC[C@@H]4CCc5cccnc5[C@H]42)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40N6O2/c1-30(2,3)38-29(37)36-24-11-5-10-23(34-18-16-33(4)17-19-34)27(24)32-25(36)20-35-15-7-9-22-13-12-21-8-6-14-31-26(21)28(22)35/h5-6,8,10-11,14,22,28H,7,9,12-13,15-20H2,1-4H3/t22-,28+/m1/s1
InChIKeyALYPPKBXSCOXAO-DFHRPNOPSA-N
XLogP4.87
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303
tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate
CID 143290241
4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257
5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
CID 86629229
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 86629232
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 68942104
(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 161424442
4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
CID 86629231
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 69481664
3-[2-(2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]quinolin-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 68941967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 11855712) is tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CN1CCN(c2cccc3c2nc(CN2CCC[C@@H]4CCc5cccnc5[C@H]42)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The InChIKey is ALYPPKBXSCOXAO-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-30(2,3)38-29(37)36-24-11-5-10-23(34-18-16-33(4)17-19-34)27(24)32-25(36)20-35-15-7-9-22-13-12-21-8-6-14-31-26(21)28(22)35/h5-6,8,10-11,14,22,28H,7,9,12-13,15-20H2,1-4H3/t22-,28+/m1/s1.
What are the key properties of tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 11855712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).