5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide

C48H58Cl2N10O7 — CID 172579981

IUPAC5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCNC(=O)CCOCCOCCOCCC(=O)NCCN3CCC(c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C)CC6)=N3)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C48H58Cl2N10O7/c1-3-33-35(28-56-47(51)43(33)30-4-7-32(61)8-5-30)31-6-9-40(55-27-31)48(64)54-15-14-52-41(62)12-20-65-22-24-67-25-23-66-21-13-42(63)53-16-19-60-18-11-39(58-60)34-26-37(49)45(50)46-44(34)36-29-59(2)17-10-38(36)57-46/h4-9,26-28,57,61H,3,10-25,29H2,1-2H3,(H2,51,56)(H,52,62)(H,53,63)(H,54,64)
InChIKeyIZFOXAKUDAYJOF-UHFFFAOYSA-N
MW957.96 g/mol
LogP5.34
Rot. Bonds23

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide (PubChem CID 172579981) has the molecular formula C48H58Cl2N10O7 and a molecular weight of 957.96 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
PubChem CID172579981
Molecular FormulaC48H58Cl2N10O7
Molecular Weight957.96 g/mol
Exact Mass956.39
IUPAC Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCNC(=O)CCOCCOCCOCCC(=O)NCCN3CCC(c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C)CC6)=N3)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C48H58Cl2N10O7/c1-3-33-35(28-56-47(51)43(33)30-4-7-32(61)8-5-30)31-6-9-40(55-27-31)48(64)54-15-14-52-41(62)12-20-65-22-24-67-25-23-66-21-13-42(63)53-16-19-60-18-11-39(58-60)34-26-37(49)45(50)46-44(34)36-29-59(2)17-10-38(36)57-46/h4-9,26-28,57,61H,3,10-25,29H2,1-2H3,(H2,51,56)(H,52,62)(H,53,63)(H,54,64)
InChIKeyIZFOXAKUDAYJOF-UHFFFAOYSA-N
XLogP5.34
TPSA221.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.96
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide (CID 172579981) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCNC(=O)CCOCCOCCOCCC(=O)NCCN3CCC(c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C)CC6)=N3)nc2)cnc(N)c1-c1ccc(O)cc1.
What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?
The InChIKey is IZFOXAKUDAYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58Cl2N10O7/c1-3-33-35(28-56-47(51)43(33)30-4-7-32(61)8-5-30)31-6-9-40(55-27-31)48(64)54-15-14-52-41(62)12-20-65-22-24-67-25-23-66-21-13-42(63)53-16-19-60-18-11-39(58-60)34-26-37(49)45(50)46-44(34)36-29-59(2)17-10-38(36)57-46/h4-9,26-28,57,61H,3,10-25,29H2,1-2H3,(H2,51,56)(H,52,62)(H,53,63)(H,54,64).
What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 957.96 g/mol, XLogP of 5.34, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[2-[3-[2-[5-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)-3,4-dihydropyrazol-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).