4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C41H46ClN11O6 — CID 139483003

IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C41H46ClN11O6/c42-26-6-4-25(5-7-26)29(48-40(59)41(43)13-18-52(19-14-41)36-28-10-15-45-35(28)46-24-47-36)12-17-50-20-22-51(23-21-50)33(55)11-16-44-30-3-1-2-27-34(30)39(58)53(38(27)57)31-8-9-32(54)49-37(31)56/h1-7,10,15,24,29,31,44H,8-9,11-14,16-23,43H2,(H,48,59)(H,45,46,47)(H,49,54,56)/t29-,31?/m0/s1
InChIKeyMKZIHQDVQHEBNI-QHSFNAQHSA-N
MW824.34 g/mol
LogP2.20
Rot. Bonds12

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 139483003) has the molecular formula C41H46ClN11O6 and a molecular weight of 824.34 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID139483003
Molecular FormulaC41H46ClN11O6
Molecular Weight824.34 g/mol
Exact Mass823.33
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C41H46ClN11O6/c42-26-6-4-25(5-7-26)29(48-40(59)41(43)13-18-52(19-14-41)36-28-10-15-45-35(28)46-24-47-36)12-17-50-20-22-51(23-21-50)33(55)11-16-44-30-3-1-2-27-34(30)39(58)53(38(27)57)31-8-9-32(54)49-37(31)56/h1-7,10,15,24,29,31,44H,8-9,11-14,16-23,43H2,(H,48,59)(H,45,46,47)(H,49,54,56)/t29-,31?/m0/s1
InChIKeyMKZIHQDVQHEBNI-QHSFNAQHSA-N
XLogP2.20
TPSA219.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.34
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 139483003) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is MKZIHQDVQHEBNI-QHSFNAQHSA-N. The full InChI is InChI=1S/C41H46ClN11O6/c42-26-6-4-25(5-7-26)29(48-40(59)41(43)13-18-52(19-14-41)36-28-10-15-45-35(28)46-24-47-36)12-17-50-20-22-51(23-21-50)33(55)11-16-44-30-3-1-2-27-34(30)39(58)53(38(27)57)31-8-9-32(54)49-37(31)56/h1-7,10,15,24,29,31,44H,8-9,11-14,16-23,43H2,(H,48,59)(H,45,46,47)(H,49,54,56)/t29-,31?/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 824.34 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 139483003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).