[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium

C31H41ClFN4O+ — CID 168962034

IUPAC[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium
SMILESC=[N+](C)/C(=N/[C@](C)(CCC)/C(F)=C(\N=C\CC)c1cccc2cccc(Cl)c12)OCC12CCCN1CCC2
InChIInChI=1S/C31H41ClFN4O/c1-6-16-30(3,35-29(36(4)5)38-22-31-17-10-20-37(31)21-11-18-31)28(33)27(34-19-7-2)24-14-8-12-23-13-9-15-25(32)26(23)24/h8-9,12-15,19H,4,6-7,10-11,16-18,20-22H2,1-3,5H3/q+1/b28-27+,34-19+,35-29-/t30-/m1/s1
InChIKeyUOCIKTHABCSRLI-WVFGCGDESA-N
MW540.15 g/mol
LogP7.51
Rot. Bonds9

About [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium

[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium (PubChem CID 168962034) has the molecular formula C31H41ClFN4O+ and a molecular weight of 540.15 g/mol. Its IUPAC name is [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium
PubChem CID168962034
Molecular FormulaC31H41ClFN4O+
Molecular Weight540.15 g/mol
Exact Mass539.29
IUPAC Name[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium
SMILESC=[N+](C)/C(=N/[C@](C)(CCC)/C(F)=C(\N=C\CC)c1cccc2cccc(Cl)c12)OCC12CCCN1CCC2
InChIInChI=1S/C31H41ClFN4O/c1-6-16-30(3,35-29(36(4)5)38-22-31-17-10-20-37(31)21-11-18-31)28(33)27(34-19-7-2)24-14-8-12-23-13-9-15-25(32)26(23)24/h8-9,12-15,19H,4,6-7,10-11,16-18,20-22H2,1-3,5H3/q+1/b28-27+,34-19+,35-29-/t30-/m1/s1
InChIKeyUOCIKTHABCSRLI-WVFGCGDESA-N
XLogP7.51
TPSA40.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.15
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine
CID 167120080
(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine
CID 163223224
1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 169305623
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
9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 164535459
1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167139286
5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 163609058
8-(prop-1-en-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170726733
3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine
CID 164534581
(E)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 175664141
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140416
1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171552471

Frequently Asked Questions

What is the IUPAC name of [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium?
The IUPAC name of [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium (CID 168962034) is [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium.
What is the SMILES notation for [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium?
The canonical SMILES for [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium is C=[N+](C)/C(=N/[C@](C)(CCC)/C(F)=C(\N=C\CC)c1cccc2cccc(Cl)c12)OCC12CCCN1CCC2.
What is the InChIKey of [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium?
The InChIKey is UOCIKTHABCSRLI-WVFGCGDESA-N. The full InChI is InChI=1S/C31H41ClFN4O/c1-6-16-30(3,35-29(36(4)5)38-22-31-17-10-20-37(31)21-11-18-31)28(33)27(34-19-7-2)24-14-8-12-23-13-9-15-25(32)26(23)24/h8-9,12-15,19H,4,6-7,10-11,16-18,20-22H2,1-3,5H3/q+1/b28-27+,34-19+,35-29-/t30-/m1/s1.
What are the key properties of [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium?
[N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium has a molecular weight of 540.15 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(E,3R)-1-(8-chloronaphthalen-1-yl)-2-fluoro-3-methyl-1-(propylideneamino)hex-1-en-3-yl]-C-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)carbonimidoyl]-methyl-methylideneazanium is sourced from PubChem (CID 168962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).