[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate

C32H38ClFN6O5 — CID 178018094

IUPAC[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate
SMILESCC1(NC(=O)OCC/C=C\c2c(Cl)cc(O)cc2-c2ncc3c(=O)[nH]c(OCC45CCCN4CCC5)nc3c2F)CCCNC1
InChIInChI=1S/C32H38ClFN6O5/c1-31(8-4-11-35-18-31)39-30(43)44-14-3-2-7-21-22(15-20(41)16-24(21)33)26-25(34)27-23(17-36-26)28(42)38-29(37-27)45-19-32-9-5-12-40(32)13-6-10-32/h2,7,15-17,35,41H,3-6,8-14,18-19H2,1H3,(H,39,43)(H,37,38,42)/b7-2-
InChIKeyOZJHUZKFMAKPMZ-UQCOIBPSSA-N
MW641.14 g/mol
LogP4.76
Rot. Bonds9

About [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate

[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate (PubChem CID 178018094) has the molecular formula C32H38ClFN6O5 and a molecular weight of 641.14 g/mol. Its IUPAC name is [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate.

Molecular Properties

Compound Name[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate
PubChem CID178018094
Molecular FormulaC32H38ClFN6O5
Molecular Weight641.14 g/mol
Exact Mass640.26
IUPAC Name[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate
SMILESCC1(NC(=O)OCC/C=C\c2c(Cl)cc(O)cc2-c2ncc3c(=O)[nH]c(OCC45CCCN4CCC5)nc3c2F)CCCNC1
InChIInChI=1S/C32H38ClFN6O5/c1-31(8-4-11-35-18-31)39-30(43)44-14-3-2-7-21-22(15-20(41)16-24(21)33)26-25(34)27-23(17-36-26)28(42)38-29(37-27)45-19-32-9-5-12-40(32)13-6-10-32/h2,7,15-17,35,41H,3-6,8-14,18-19H2,1H3,(H,39,43)(H,37,38,42)/b7-2-
InChIKeyOZJHUZKFMAKPMZ-UQCOIBPSSA-N
XLogP4.76
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.14
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate with MolForge

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Related Compounds

3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate
CID 177326404
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 164510780
7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 177330764
3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate
CID 177327391
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171613565
3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate
CID 177326454
3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane
CID 168899608
4-[4-(azetidin-3-ylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169305597
8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 166140052
7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 177062834
5-chloro-4-[4-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362351
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 170939576

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate?
The IUPAC name of [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate (CID 178018094) is [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate.
What is the SMILES notation for [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate?
The canonical SMILES for [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate is CC1(NC(=O)OCC/C=C\c2c(Cl)cc(O)cc2-c2ncc3c(=O)[nH]c(OCC45CCCN4CCC5)nc3c2F)CCCNC1.
What is the InChIKey of [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate?
The InChIKey is OZJHUZKFMAKPMZ-UQCOIBPSSA-N. The full InChI is InChI=1S/C32H38ClFN6O5/c1-31(8-4-11-35-18-31)39-30(43)44-14-3-2-7-21-22(15-20(41)16-24(21)33)26-25(34)27-23(17-36-26)28(42)38-29(37-27)45-19-32-9-5-12-40(32)13-6-10-32/h2,7,15-17,35,41H,3-6,8-14,18-19H2,1H3,(H,39,43)(H,37,38,42)/b7-2-.
What are the key properties of [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate?
[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate has a molecular weight of 641.14 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate is sourced from PubChem (CID 178018094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).