[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone

C43H64N6O2 — CID 177355942

IUPAC[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone
SMILESCCCC(CCC)CN1CCN(C(=O)c2ccc(C3CCN(C(C)/C(C)=C/c4c(N/C=C\C5=C(COC)CCN5)ccnc4C)CC3)cc2)CC1
InChIInChI=1S/C43H64N6O2/c1-7-9-35(10-8-2)30-47-25-27-49(28-26-47)43(50)38-13-11-36(12-14-38)37-18-23-48(24-19-37)34(5)32(3)29-40-33(4)44-21-17-42(40)46-22-16-41-39(31-51-6)15-20-45-41/h11-14,16-17,21-22,29,34-35,37,45H,7-10,15,18-20,23-28,30-31H2,1-6H3,(H,44,46)/b22-16-,32-29+
InChIKeyCRNGADNZRQCNDE-VQYZDOLCSA-N
MW697.02 g/mol
LogP7.86
Rot. Bonds16

About [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone

[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone (PubChem CID 177355942) has the molecular formula C43H64N6O2 and a molecular weight of 697.02 g/mol. Its IUPAC name is [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone
PubChem CID177355942
Molecular FormulaC43H64N6O2
Molecular Weight697.02 g/mol
Exact Mass696.51
IUPAC Name[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone
SMILESCCCC(CCC)CN1CCN(C(=O)c2ccc(C3CCN(C(C)/C(C)=C/c4c(N/C=C\C5=C(COC)CCN5)ccnc4C)CC3)cc2)CC1
InChIInChI=1S/C43H64N6O2/c1-7-9-35(10-8-2)30-47-25-27-49(28-26-47)43(50)38-13-11-36(12-14-38)37-18-23-48(24-19-37)34(5)32(3)29-40-33(4)44-21-17-42(40)46-22-16-41-39(31-51-6)15-20-45-41/h11-14,16-17,21-22,29,34-35,37,45H,7-10,15,18-20,23-28,30-31H2,1-6H3,(H,44,46)/b22-16-,32-29+
InChIKeyCRNGADNZRQCNDE-VQYZDOLCSA-N
XLogP7.86
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone 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

ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid
CID 177355070
1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone
CID 177355706
2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine
CID 177355375
2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide
CID 177355221
[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane
CID 177355350
5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one
CID 177354815
1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one
CID 166369935
[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane
CID 177355475
2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
CID 177355228
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
N-cyclopropyl-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]propanamide
CID 51299638
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70907839

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone (CID 177355942) is [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone is CCCC(CCC)CN1CCN(C(=O)c2ccc(C3CCN(C(C)/C(C)=C/c4c(N/C=C\C5=C(COC)CCN5)ccnc4C)CC3)cc2)CC1.
What is the InChIKey of [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone?
The InChIKey is CRNGADNZRQCNDE-VQYZDOLCSA-N. The full InChI is InChI=1S/C43H64N6O2/c1-7-9-35(10-8-2)30-47-25-27-49(28-26-47)43(50)38-13-11-36(12-14-38)37-18-23-48(24-19-37)34(5)32(3)29-40-33(4)44-21-17-42(40)46-22-16-41-39(31-51-6)15-20-45-41/h11-14,16-17,21-22,29,34-35,37,45H,7-10,15,18-20,23-28,30-31H2,1-6H3,(H,44,46)/b22-16-,32-29+.
What are the key properties of [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone?
[4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone has a molecular weight of 697.02 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(E)-4-[4-[[(Z)-2-[4-(methoxymethyl)-2,3-dihydro-1H-pyrrol-5-yl]ethenyl]amino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]-[4-(2-propylpentyl)piperazin-1-yl]methanone is sourced from PubChem (CID 177355942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).