3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C43H50N10O3 — CID 163293933

IUPAC3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c3ccc(CCCN4CCC(N5CCN(C6C[C@@H]7CNc8nnc(-c9ccccc9O)cc8N7C6)CC5)CC4)cc3c3cccnc32)C(=O)N1
InChIInChI=1S/C43H50N10O3/c54-39-8-2-1-6-33(39)35-25-38-41(48-47-35)45-26-30-24-31(27-52(30)38)51-21-19-50(20-22-51)29-13-17-49(18-14-29)16-4-5-28-9-10-36-34(23-28)32-7-3-15-44-42(32)53(36)37-11-12-40(55)46-43(37)56/h1-3,6-10,15,23,25,29-31,37,54H,4-5,11-14,16-22,24,26-27H2,(H,45,48)(H,46,55,56)/t30-,31?,37?/m1/s1
InChIKeyKJBUZHHSJHNUDA-AGJJTJSQSA-N
MW754.94 g/mol
LogP4.42
Rot. Bonds8

About 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 163293933) has the molecular formula C43H50N10O3 and a molecular weight of 754.94 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID163293933
Molecular FormulaC43H50N10O3
Molecular Weight754.94 g/mol
Exact Mass754.41
IUPAC Name3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c3ccc(CCCN4CCC(N5CCN(C6C[C@@H]7CNc8nnc(-c9ccccc9O)cc8N7C6)CC5)CC4)cc3c3cccnc32)C(=O)N1
InChIInChI=1S/C43H50N10O3/c54-39-8-2-1-6-33(39)35-25-38-41(48-47-35)45-26-30-24-31(27-52(30)38)51-21-19-50(20-22-51)29-13-17-49(18-14-29)16-4-5-28-9-10-36-34(23-28)32-7-3-15-44-42(32)53(36)37-11-12-40(55)46-43(37)56/h1-3,6-10,15,23,25,29-31,37,54H,4-5,11-14,16-22,24,26-27H2,(H,45,48)(H,46,55,56)/t30-,31?,37?/m1/s1
InChIKeyKJBUZHHSJHNUDA-AGJJTJSQSA-N
XLogP4.42
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 163293933) is 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is O=C1CCC(n2c3ccc(CCCN4CCC(N5CCN(C6C[C@@H]7CNc8nnc(-c9ccccc9O)cc8N7C6)CC5)CC4)cc3c3cccnc32)C(=O)N1.
What is the InChIKey of 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The InChIKey is KJBUZHHSJHNUDA-AGJJTJSQSA-N. The full InChI is InChI=1S/C43H50N10O3/c54-39-8-2-1-6-33(39)35-25-38-41(48-47-35)45-26-30-24-31(27-52(30)38)51-21-19-50(20-22-51)29-13-17-49(18-14-29)16-4-5-28-9-10-36-34(23-28)32-7-3-15-44-42(32)53(36)37-11-12-40(55)46-43(37)56/h1-3,6-10,15,23,25,29-31,37,54H,4-5,11-14,16-22,24,26-27H2,(H,45,48)(H,46,55,56)/t30-,31?,37?/m1/s1.
What are the key properties of 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 754.94 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-[4-[(6R)-12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 163293933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).