tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate

C36H41N5O4 — CID 167151673

IUPACtert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1
InChIInChI=1S/C36H41N5O4/c1-36(2,3)45-35(43)40-20-17-24(18-21-40)9-10-25-11-16-30-27(23-25)19-22-41-34(38-30)31(33(37)42)32(39-41)26-12-14-29(15-13-26)44-28-7-5-4-6-8-28/h4-8,11-16,23-24,38H,9-10,17-22H2,1-3H3,(H2,37,42)
InChIKeyDCPCIWGNBUSJRT-UHFFFAOYSA-N
MW607.76 g/mol
LogP7.32
Rot. Bonds7

About tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167151673) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate
PubChem CID167151673
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Nametert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1
InChIInChI=1S/C36H41N5O4/c1-36(2,3)45-35(43)40-20-17-24(18-21-40)9-10-25-11-16-30-27(23-25)19-22-41-34(38-30)31(33(37)42)32(39-41)26-12-14-29(15-13-26)44-28-7-5-4-6-8-28/h4-8,11-16,23-24,38H,9-10,17-22H2,1-3H3,(H2,37,42)
InChIKeyDCPCIWGNBUSJRT-UHFFFAOYSA-N
XLogP7.32
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
2-(4-phenoxyphenyl)-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151468
2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420482
8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420489
2-(4-phenoxyphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151825
2-(4-hydroxyphenyl)-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420484
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
9-[1-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151531
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167264786
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate (CID 167151673) is tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is DCPCIWGNBUSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-36(2,3)45-35(43)40-20-17-24(18-21-40)9-10-25-11-16-30-27(23-25)19-22-41-34(38-30)31(33(37)42)32(39-41)26-12-14-29(15-13-26)44-28-7-5-4-6-8-28/h4-8,11-16,23-24,38H,9-10,17-22H2,1-3H3,(H2,37,42).
What are the key properties of tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 607.76 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).