[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone

C54H53N9O2 — CID 140974132

IUPAC[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)C1(c2cccc3ccccc23)C2CCCCC2C(c2cnccn2)(c2ncccn2)C(c2ccn[nH]2)(N2CCCC2)C1(c1ccco1)N1CCCCC1
InChIInChI=1S/C54H53N9O2/c64-49(45-25-24-39-16-3-7-22-44(39)60-45)51(41-21-12-17-38-15-2-4-18-40(38)41)42-19-5-6-20-43(42)52(47-37-55-30-31-56-47,50-57-27-14-28-58-50)53(46-26-29-59-61-46,62-34-10-11-35-62)54(51,48-23-13-36-65-48)63-32-8-1-9-33-63/h2-4,7,12-18,21-31,36-37,42-43H,1,5-6,8-11,19-20,32-35H2,(H,59,61)
InChIKeyMZURBMRNNAHRDR-UHFFFAOYSA-N
MW860.08 g/mol
LogP9.58
Rot. Bonds9

About [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone

[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone (PubChem CID 140974132) has the molecular formula C54H53N9O2 and a molecular weight of 860.08 g/mol. Its IUPAC name is [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone
PubChem CID140974132
Molecular FormulaC54H53N9O2
Molecular Weight860.08 g/mol
Exact Mass859.43
IUPAC Name[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)C1(c2cccc3ccccc23)C2CCCCC2C(c2cnccn2)(c2ncccn2)C(c2ccn[nH]2)(N2CCCC2)C1(c1ccco1)N1CCCCC1
InChIInChI=1S/C54H53N9O2/c64-49(45-25-24-39-16-3-7-22-44(39)60-45)51(41-21-12-17-38-15-2-4-18-40(38)41)42-19-5-6-20-43(42)52(47-37-55-30-31-56-47,50-57-27-14-28-58-50)53(46-26-29-59-61-46,62-34-10-11-35-62)54(51,48-23-13-36-65-48)63-32-8-1-9-33-63/h2-4,7,12-18,21-31,36-37,42-43H,1,5-6,8-11,19-20,32-35H2,(H,59,61)
InChIKeyMZURBMRNNAHRDR-UHFFFAOYSA-N
XLogP9.58
TPSA129.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.08
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836
N-[5-[7-[4-[2-[(4Z,5E)-4-[(E)-2-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-fluorobut-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]furan-3-yl]-4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 145034162
N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine
CID 123345626
4-[4-(furan-2-ylmethyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;4-[4-(4-methoxyphenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 135313487
N-[5-[7-[4-[2-[2-amino-5-[5-[(dimethylamino)methyl]-3-pyridinyl]benzenecarboximidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-3-yl]-3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 137106980
2,3,3a-Tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole
CID 140985216
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
CID 141035974
1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole
CID 141099575
1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline
CID 141124483
1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
CID 141174455
7-(2-benzofuran-1-yl)-4-pyrazin-2-yl-2-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-1H-indole
CID 141285844
1-[6-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-5-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
CID 141312758

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone (CID 140974132) is [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone is O=C(c1ccc2ccccc2n1)C1(c2cccc3ccccc23)C2CCCCC2C(c2cnccn2)(c2ncccn2)C(c2ccn[nH]2)(N2CCCC2)C1(c1ccco1)N1CCCCC1.
What is the InChIKey of [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone?
The InChIKey is MZURBMRNNAHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N9O2/c64-49(45-25-24-39-16-3-7-22-44(39)60-45)51(41-21-12-17-38-15-2-4-18-40(38)41)42-19-5-6-20-43(42)52(47-37-55-30-31-56-47,50-57-27-14-28-58-50)53(46-26-29-59-61-46,62-34-10-11-35-62)54(51,48-23-13-36-65-48)63-32-8-1-9-33-63/h2-4,7,12-18,21-31,36-37,42-43H,1,5-6,8-11,19-20,32-35H2,(H,59,61).
What are the key properties of [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone?
[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone has a molecular weight of 860.08 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 140974132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).