1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride

C45H56ClN3O8 — CID 69492398

IUPAC1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2ccc(C=CC(=O)N3CCC(CN(C)CC4CCN(C(=O)C=Cc5ccc6cc(OC)c(OC)c(OC)c6c5)CC4)CC3)cc2c(OC)c1OC.Cl
InChIInChI=1S/C45H55N3O8.ClH/c1-46(28-32-16-20-47(21-17-32)40(49)14-10-30-8-12-34-26-38(51-2)44(55-6)42(53-4)36(34)24-30)29-33-18-22-48(23-19-33)41(50)15-11-31-9-13-35-27-39(52-3)45(56-7)43(54-5)37(35)25-31;/h8-15,24-27,32-33H,16-23,28-29H2,1-7H3;1H
InChIKeyHSNZSWOWCSWQKU-UHFFFAOYSA-N
MW802.41 g/mol
LogP7.60
Rot. Bonds14

About 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride

1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 69492398) has the molecular formula C45H56ClN3O8 and a molecular weight of 802.41 g/mol. Its IUPAC name is 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID69492398
Molecular FormulaC45H56ClN3O8
Molecular Weight802.41 g/mol
Exact Mass801.38
IUPAC Name1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2ccc(C=CC(=O)N3CCC(CN(C)CC4CCN(C(=O)C=Cc5ccc6cc(OC)c(OC)c(OC)c6c5)CC4)CC3)cc2c(OC)c1OC.Cl
InChIInChI=1S/C45H55N3O8.ClH/c1-46(28-32-16-20-47(21-17-32)40(49)14-10-30-8-12-34-26-38(51-2)44(55-6)42(53-4)36(34)24-30)29-33-18-22-48(23-19-33)41(50)15-11-31-9-13-35-27-39(52-3)45(56-7)43(54-5)37(35)25-31;/h8-15,24-27,32-33H,16-23,28-29H2,1-7H3;1H
InChIKeyHSNZSWOWCSWQKU-UHFFFAOYSA-N
XLogP7.60
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.41
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride with MolForge

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Related Compounds

(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide
CID 18518196
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride (CID 69492398) is 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride is COc1cc2ccc(C=CC(=O)N3CCC(CN(C)CC4CCN(C(=O)C=Cc5ccc6cc(OC)c(OC)c(OC)c6c5)CC4)CC3)cc2c(OC)c1OC.Cl.
What is the InChIKey of 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is HSNZSWOWCSWQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3O8.ClH/c1-46(28-32-16-20-47(21-17-32)40(49)14-10-30-8-12-34-26-38(51-2)44(55-6)42(53-4)36(34)24-30)29-33-18-22-48(23-19-33)41(50)15-11-31-9-13-35-27-39(52-3)45(56-7)43(54-5)37(35)25-31;/h8-15,24-27,32-33H,16-23,28-29H2,1-7H3;1H.
What are the key properties of 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride?
1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 802.41 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 69492398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).