1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane

C48H66N4O4 — CID 142818365

IUPAC1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane
SMILESCC.CCCc1cc(C2C=C(CN3CCC(N(Cc4c[nH]c(-c5ccc(OC)c(OC)c5)c4)C4C=CC(OC)=CCC4)CC3)C=CN2)cc(OC)c1C1CCC1
InChIInChI=1S/C46H60N4O4.C2H6/c1-6-9-36-26-37(28-45(54-5)46(36)34-10-7-11-34)42-24-32(18-21-47-42)30-49-22-19-39(20-23-49)50(38-12-8-13-40(51-2)16-15-38)31-33-25-41(48-29-33)35-14-17-43(52-3)44(27-35)53-4;1-2/h13-18,21,24-29,34,38-39,42,47-48H,6-12,19-20,22-23,30-31H2,1-5H3;1-2H3
InChIKeyOVKDGCASUQVPRA-UHFFFAOYSA-N
MW763.08 g/mol
LogP10.25
Rot. Bonds15

About 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane

1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane (PubChem CID 142818365) has the molecular formula C48H66N4O4 and a molecular weight of 763.08 g/mol. Its IUPAC name is 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane.

Molecular Properties

Compound Name1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane
PubChem CID142818365
Molecular FormulaC48H66N4O4
Molecular Weight763.08 g/mol
Exact Mass762.51
IUPAC Name1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane
SMILESCC.CCCc1cc(C2C=C(CN3CCC(N(Cc4c[nH]c(-c5ccc(OC)c(OC)c5)c4)C4C=CC(OC)=CCC4)CC3)C=CN2)cc(OC)c1C1CCC1
InChIInChI=1S/C46H60N4O4.C2H6/c1-6-9-36-26-37(28-45(54-5)46(36)34-10-7-11-34)42-24-32(18-21-47-42)30-49-22-19-39(20-23-49)50(38-12-8-13-40(51-2)16-15-38)31-33-25-41(48-29-33)35-14-17-43(52-3)44(27-35)53-4;1-2/h13-18,21,24-29,34,38-39,42,47-48H,6-12,19-20,22-23,30-31H2,1-5H3;1-2H3
InChIKeyOVKDGCASUQVPRA-UHFFFAOYSA-N
XLogP10.25
TPSA71.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.08
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane with MolForge

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Related Compounds

N-[[2-(4-cyclobutyl-3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(3-methylsulfanylphenyl)piperidin-4-amine
CID 142906140
N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane
CID 142906224
2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one
CID 142201385
N-[[2-(3,5-dimethoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-propylpropan-1-amine
CID 142882190
1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 142906029
ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
CID 142217812
N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine
CID 142201401
N,1-bis[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 142906090
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane
CID 142201358
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane?
The IUPAC name of 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane (CID 142818365) is 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane.
What is the SMILES notation for 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane?
The canonical SMILES for 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane is CC.CCCc1cc(C2C=C(CN3CCC(N(Cc4c[nH]c(-c5ccc(OC)c(OC)c5)c4)C4C=CC(OC)=CCC4)CC3)C=CN2)cc(OC)c1C1CCC1.
What is the InChIKey of 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane?
The InChIKey is OVKDGCASUQVPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N4O4.C2H6/c1-6-9-36-26-37(28-45(54-5)46(36)34-10-7-11-34)42-24-32(18-21-47-42)30-49-22-19-39(20-23-49)50(38-12-8-13-40(51-2)16-15-38)31-33-25-41(48-29-33)35-14-17-43(52-3)44(27-35)53-4;1-2/h13-18,21,24-29,34,38-39,42,47-48H,6-12,19-20,22-23,30-31H2,1-5H3;1-2H3.
What are the key properties of 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane?
1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane has a molecular weight of 763.08 g/mol, XLogP of 10.25, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-cyclobutyl-3-methoxy-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]methyl]-N-(4-methoxycyclohepta-2,4-dien-1-yl)piperidin-4-amine;ethane is sourced from PubChem (CID 142818365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).