5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide

C54H56ClN9O8 — CID 172580213

IUPAC5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCC(=O)NCCOCCOCCOCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C54H56ClN9O8/c1-4-40-43(32-61-51(56)50(40)34-6-10-38(65)11-7-34)37-8-13-45(60-31-37)53(68)58-17-15-49(66)57-18-21-69-23-25-71-26-24-70-22-19-59-52(67)41-28-39(12-5-33(41)2)72-54-62-46-29-42(44(55)30-47(46)63-54)35-9-14-48-36(27-35)16-20-64(48)3/h5-14,16,20,27-32,65H,4,15,17-19,21-26H2,1-3H3,(H2,56,61)(H,57,66)(H,58,68)(H,59,67)(H,62,63)
InChIKeySVPLPTLCJBXFAY-UHFFFAOYSA-N
MW994.55 g/mol
LogP8.17
Rot. Bonds23

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide (PubChem CID 172580213) has the molecular formula C54H56ClN9O8 and a molecular weight of 994.55 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
PubChem CID172580213
Molecular FormulaC54H56ClN9O8
Molecular Weight994.55 g/mol
Exact Mass993.39
IUPAC Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCC(=O)NCCOCCOCCOCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C54H56ClN9O8/c1-4-40-43(32-61-51(56)50(40)34-6-10-38(65)11-7-34)37-8-13-45(60-31-37)53(68)58-17-15-49(66)57-18-21-69-23-25-71-26-24-70-22-19-59-52(67)41-28-39(12-5-33(41)2)72-54-62-46-29-42(44(55)30-47(46)63-54)35-9-14-48-36(27-35)16-20-64(48)3/h5-14,16,20,27-32,65H,4,15,17-19,21-26H2,1-3H3,(H2,56,61)(H,57,66)(H,58,68)(H,59,67)(H,62,63)
InChIKeySVPLPTLCJBXFAY-UHFFFAOYSA-N
XLogP8.17
TPSA229.86 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500994.55
LogP ≤ 58.17
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-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide (CID 172580213) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCC(=O)NCCOCCOCCOCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)nc2)cnc(N)c1-c1ccc(O)cc1.
What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?
The InChIKey is SVPLPTLCJBXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56ClN9O8/c1-4-40-43(32-61-51(56)50(40)34-6-10-38(65)11-7-34)37-8-13-45(60-31-37)53(68)58-17-15-49(66)57-18-21-69-23-25-71-26-24-70-22-19-59-52(67)41-28-39(12-5-33(41)2)72-54-62-46-29-42(44(55)30-47(46)63-54)35-9-14-48-36(27-35)16-20-64(48)3/h5-14,16,20,27-32,65H,4,15,17-19,21-26H2,1-3H3,(H2,56,61)(H,57,66)(H,58,68)(H,59,67)(H,62,63).
What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide has a molecular weight of 994.55 g/mol, XLogP of 8.17, 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-[3-[2-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 172580213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).