tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C33H48ClN5O4S — CID 178176302

IUPACtert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(CSN3C4CC[C@H]3CC(NC(=O)c3cc5c(cc3Cl)NC(=O)C5)C4)CC2)CC1
InChIInChI=1S/C33H48ClN5O4S/c1-33(2,3)43-32(42)38-12-8-21(9-13-38)19-37-10-6-22(7-11-37)20-44-39-25-4-5-26(39)17-24(16-25)35-31(41)27-14-23-15-30(40)36-29(23)18-28(27)34/h14,18,21-22,24-26H,4-13,15-17,19-20H2,1-3H3,(H,35,41)(H,36,40)/t24?,25-,26?/m0/s1
InChIKeyGVMDTHQAJVRQJY-JNLGVIEDSA-N
MW646.30 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 178176302) has the molecular formula C33H48ClN5O4S and a molecular weight of 646.30 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID178176302
Molecular FormulaC33H48ClN5O4S
Molecular Weight646.30 g/mol
Exact Mass645.31
IUPAC Nametert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(CSN3C4CC[C@H]3CC(NC(=O)c3cc5c(cc3Cl)NC(=O)C5)C4)CC2)CC1
InChIInChI=1S/C33H48ClN5O4S/c1-33(2,3)43-32(42)38-12-8-21(9-13-38)19-37-10-6-22(7-11-37)20-44-39-25-4-5-26(39)17-24(16-25)35-31(41)27-14-23-15-30(40)36-29(23)18-28(27)34/h14,18,21-22,24-26H,4-13,15-17,19-20H2,1-3H3,(H,35,41)(H,36,40)/t24?,25-,26?/m0/s1
InChIKeyGVMDTHQAJVRQJY-JNLGVIEDSA-N
XLogP5.57
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.30
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 178155544
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
6-chloro-5-[(1-methylpiperidin-4-yl)methylamino]-1,3-dihydroindol-2-one
CID 62655083
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622
ethyl 4-[[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]amino]piperidine-1-carboxylate
CID 110768127
tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 69401716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 178176302) is tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(CSN3C4CC[C@H]3CC(NC(=O)c3cc5c(cc3Cl)NC(=O)C5)C4)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GVMDTHQAJVRQJY-JNLGVIEDSA-N. The full InChI is InChI=1S/C33H48ClN5O4S/c1-33(2,3)43-32(42)38-12-8-21(9-13-38)19-37-10-6-22(7-11-37)20-44-39-25-4-5-26(39)17-24(16-25)35-31(41)27-14-23-15-30(40)36-29(23)18-28(27)34/h14,18,21-22,24-26H,4-13,15-17,19-20H2,1-3H3,(H,35,41)(H,36,40)/t24?,25-,26?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 646.30 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178176302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).