10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine

C35H45NO — CID 130194991

IUPAC10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine
SMILESC=C1C=C2c3cc(CC)c(COC)cc3CC(C(C)(C)CCCc3ccccc3)N2C=C1C(=C)CCC
InChIInChI=1S/C35H45NO/c1-8-14-25(3)32-23-36-33(19-26(32)4)31-21-28(9-2)30(24-37-7)20-29(31)22-34(36)35(5,6)18-13-17-27-15-11-10-12-16-27/h10-12,15-16,19-21,23,34H,3-4,8-9,13-14,17-18,22,24H2,1-2,5-7H3
InChIKeyYGWUEVCPHJJAEJ-UHFFFAOYSA-N
MW495.75 g/mol
LogP8.82
Rot. Bonds11

About 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine

10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine (PubChem CID 130194991) has the molecular formula C35H45NO and a molecular weight of 495.75 g/mol. Its IUPAC name is 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine.

Molecular Properties

Compound Name10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine
PubChem CID130194991
Molecular FormulaC35H45NO
Molecular Weight495.75 g/mol
Exact Mass495.35
IUPAC Name10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine
SMILESC=C1C=C2c3cc(CC)c(COC)cc3CC(C(C)(C)CCCc3ccccc3)N2C=C1C(=C)CCC
InChIInChI=1S/C35H45NO/c1-8-14-25(3)32-23-36-33(19-26(32)4)31-21-28(9-2)30(24-37-7)20-29(31)22-34(36)35(5,6)18-13-17-27-15-11-10-12-16-27/h10-12,15-16,19-21,23,34H,3-4,8-9,13-14,17-18,22,24H2,1-2,5-7H3
InChIKeyYGWUEVCPHJJAEJ-UHFFFAOYSA-N
XLogP8.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine?
The IUPAC name of 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine (CID 130194991) is 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine.
What is the SMILES notation for 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine?
The canonical SMILES for 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine is C=C1C=C2c3cc(CC)c(COC)cc3CC(C(C)(C)CCCc3ccccc3)N2C=C1C(=C)CCC.
What is the InChIKey of 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine?
The InChIKey is YGWUEVCPHJJAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO/c1-8-14-25(3)32-23-36-33(19-26(32)4)31-21-28(9-2)30(24-37-7)20-29(31)22-34(36)35(5,6)18-13-17-27-15-11-10-12-16-27/h10-12,15-16,19-21,23,34H,3-4,8-9,13-14,17-18,22,24H2,1-2,5-7H3.
What are the key properties of 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine?
10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine has a molecular weight of 495.75 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine is sourced from PubChem (CID 130194991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).