1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

C53H43Cl2N11O5 — CID 155171003

IUPAC1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)nc(Cc5cccc(-c6nc7[nH]c(NC(=O)NC8CCCC8)cc(=O)c7cc6-c6cc(C)nc(Cl)c6)c5)c4)cc3c2=O)cn1
InChIInChI=1S/C53H43Cl2N11O5/c1-28-17-32(21-43(54)58-28)37-23-39-42(67)25-45(64-53(70)60-34-13-6-7-14-34)63-51(39)66-48(37)31-12-8-9-29(18-31)19-36-20-33(22-44(55)59-36)38-24-40-49(68)41(62-52(69)61-35-15-16-46(71-2)56-26-35)27-57-50(40)65-47(38)30-10-4-3-5-11-30/h3-5,8-12,15-18,20-27,34H,6-7,13-14,19H2,1-2H3,(H,57,65,68)(H2,61,62,69)(H3,60,63,64,66,67,70)
InChIKeyOZSUISZXSQWKGL-UHFFFAOYSA-N
MW984.90 g/mol
LogP10.94
Rot. Bonds11

About 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 155171003) has the molecular formula C53H43Cl2N11O5 and a molecular weight of 984.90 g/mol. Its IUPAC name is 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID155171003
Molecular FormulaC53H43Cl2N11O5
Molecular Weight984.90 g/mol
Exact Mass983.28
IUPAC Name1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)nc(Cc5cccc(-c6nc7[nH]c(NC(=O)NC8CCCC8)cc(=O)c7cc6-c6cc(C)nc(Cl)c6)c5)c4)cc3c2=O)cn1
InChIInChI=1S/C53H43Cl2N11O5/c1-28-17-32(21-43(54)58-28)37-23-39-42(67)25-45(64-53(70)60-34-13-6-7-14-34)63-51(39)66-48(37)31-12-8-9-29(18-31)19-36-20-33(22-44(55)59-36)38-24-40-49(68)41(62-52(69)61-35-15-16-46(71-2)56-26-35)27-57-50(40)65-47(38)30-10-4-3-5-11-30/h3-5,8-12,15-18,20-27,34H,6-7,13-14,19H2,1-2H3,(H,57,65,68)(H2,61,62,69)(H3,60,63,64,66,67,70)
InChIKeyOZSUISZXSQWKGL-UHFFFAOYSA-N
XLogP10.94
TPSA221.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.90
LogP ≤ 510.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 155171003) is 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(Cl)nc(Cc5cccc(-c6nc7[nH]c(NC(=O)NC8CCCC8)cc(=O)c7cc6-c6cc(C)nc(Cl)c6)c5)c4)cc3c2=O)cn1.
What is the InChIKey of 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is OZSUISZXSQWKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43Cl2N11O5/c1-28-17-32(21-43(54)58-28)37-23-39-42(67)25-45(64-53(70)60-34-13-6-7-14-34)63-51(39)66-48(37)31-12-8-9-29(18-31)19-36-20-33(22-44(55)59-36)38-24-40-49(68)41(62-52(69)61-35-15-16-46(71-2)56-26-35)27-57-50(40)65-47(38)30-10-4-3-5-11-30/h3-5,8-12,15-18,20-27,34H,6-7,13-14,19H2,1-2H3,(H,57,65,68)(H2,61,62,69)(H3,60,63,64,66,67,70).
What are the key properties of 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 984.90 g/mol, XLogP of 10.94, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylcarbamoylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 155171003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).