tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate

C34H42N6O2 — CID 69230273

IUPACtert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1c(CN(Cc2ccccc2)[C@H]2CCCc3cccnc32)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C34H42N6O2/c1-34(2,3)42-33(41)39-21-19-38(20-22-39)29-17-9-15-27-32(29)37(4)30(36-27)24-40(23-25-11-6-5-7-12-25)28-16-8-13-26-14-10-18-35-31(26)28/h5-7,9-12,14-15,17-18,28H,8,13,16,19-24H2,1-4H3/t28-/m0/s1
InChIKeyHMIHCPDAFHTYHY-NDEPHWFRSA-N
MW566.75 g/mol
LogP6.11
Rot. Bonds6

About tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 69230273) has the molecular formula C34H42N6O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
PubChem CID69230273
Molecular FormulaC34H42N6O2
Molecular Weight566.75 g/mol
Exact Mass566.34
IUPAC Nametert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1c(CN(Cc2ccccc2)[C@H]2CCCc3cccnc32)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C34H42N6O2/c1-34(2,3)42-33(41)39-21-19-38(20-22-39)29-17-9-15-27-32(29)37(4)30(36-27)24-40(23-25-11-6-5-7-12-25)28-16-8-13-26-14-10-18-35-31(26)28/h5-7,9-12,14-15,17-18,28H,8,13,16,19-24H2,1-4H3/t28-/m0/s1
InChIKeyHMIHCPDAFHTYHY-NDEPHWFRSA-N
XLogP6.11
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(8S)-N-methyl-N-[[1-methyl-7-(4-methylpiperazin-1-yl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11632802
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 (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153453199
tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
CID 68871701
tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
CID 69178441
1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate
CID 69229396
4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid
CID 175854802
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
tert-butyl (3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146398904
tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146373854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate (CID 69230273) is tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate is Cn1c(CN(Cc2ccccc2)[C@H]2CCCc3cccnc32)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate?
The InChIKey is HMIHCPDAFHTYHY-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H42N6O2/c1-34(2,3)42-33(41)39-21-19-38(20-22-39)29-17-9-15-27-32(29)37(4)30(36-27)24-40(23-25-11-6-5-7-12-25)28-16-8-13-26-14-10-18-35-31(26)28/h5-7,9-12,14-15,17-18,28H,8,13,16,19-24H2,1-4H3/t28-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 566.75 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69230273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).