N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide

C38H49ClN10O3S — CID 166112911

IUPACN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4CCN(CC5CCN(c6cncc(C7CCC(=O)NC7=O)c6)CC5)CC4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C38H49ClN10O3S/c1-38(41)11-17-49(18-12-38)31-22-43-37(34(40)45-31)53-30-4-2-3-29(33(30)39)44-35(51)25-9-13-47(14-10-25)23-24-7-15-48(16-8-24)27-19-26(20-42-21-27)28-5-6-32(50)46-36(28)52/h2-4,19-22,24-25,28H,5-18,23,41H2,1H3,(H2,40,45)(H,44,51)(H,46,50,52)
InChIKeyMVVJZHASVOAPCQ-UHFFFAOYSA-N
MW761.40 g/mol
LogP4.66
Rot. Bonds9

About N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 166112911) has the molecular formula C38H49ClN10O3S and a molecular weight of 761.40 g/mol. Its IUPAC name is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
PubChem CID166112911
Molecular FormulaC38H49ClN10O3S
Molecular Weight761.40 g/mol
Exact Mass760.34
IUPAC NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4CCN(CC5CCN(c6cncc(C7CCC(=O)NC7=O)c6)CC5)CC4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C38H49ClN10O3S/c1-38(41)11-17-49(18-12-38)31-22-43-37(34(40)45-31)53-30-4-2-3-29(33(30)39)44-35(51)25-9-13-47(14-10-25)23-24-7-15-48(16-8-24)27-19-26(20-42-21-27)28-5-6-32(50)46-36(28)52/h2-4,19-22,24-25,28H,5-18,23,41H2,1H3,(H2,40,45)(H,44,51)(H,46,50,52)
InChIKeyMVVJZHASVOAPCQ-UHFFFAOYSA-N
XLogP4.66
TPSA175.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.40
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide (CID 166112911) is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4CCN(CC5CCN(c6cncc(C7CCC(=O)NC7=O)c6)CC5)CC4)c3Cl)c(N)n2)CC1.
What is the InChIKey of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is MVVJZHASVOAPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN10O3S/c1-38(41)11-17-49(18-12-38)31-22-43-37(34(40)45-31)53-30-4-2-3-29(33(30)39)44-35(51)25-9-13-47(14-10-25)23-24-7-15-48(16-8-24)27-19-26(20-42-21-27)28-5-6-32(50)46-36(28)52/h2-4,19-22,24-25,28H,5-18,23,41H2,1H3,(H2,40,45)(H,44,51)(H,46,50,52).
What are the key properties of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide?
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 761.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166112911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).