1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde

C52H76Br2N8O2 — CID 143495373

IUPAC1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde
SMILESCC.CC.CN1CCN(Cc2ccccc2Br)CC1.C[C@H]1CN(C(=O)C2CCN(Cc3ccncc3)CC2)CCN1Cc1ccccc1Br.O=CC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C24H31BrN4O.C12H17BrN2.C12H16N2O.2C2H6/c1-19-16-29(15-14-28(19)18-22-4-2-3-5-23(22)25)24(30)21-8-12-27(13-9-21)17-20-6-10-26-11-7-20;1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13;15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;2*1-2/h2-7,10-11,19,21H,8-9,12-18H2,1H3;2-5H,6-10H2,1H3;1-2,5-6,10,12H,3-4,7-9H2;2*1-2H3/t19-;;;;/m0..../s1
InChIKeyYTFAXQFQRCHVEW-QMKYUQMLSA-N
MW1005.04 g/mol
LogP9.53
Rot. Bonds10

About 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde

1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde (PubChem CID 143495373) has the molecular formula C52H76Br2N8O2 and a molecular weight of 1005.04 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde
PubChem CID143495373
Molecular FormulaC52H76Br2N8O2
Molecular Weight1005.04 g/mol
Exact Mass1002.45
IUPAC Name1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde
SMILESCC.CC.CN1CCN(Cc2ccccc2Br)CC1.C[C@H]1CN(C(=O)C2CCN(Cc3ccncc3)CC2)CCN1Cc1ccccc1Br.O=CC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C24H31BrN4O.C12H17BrN2.C12H16N2O.2C2H6/c1-19-16-29(15-14-28(19)18-22-4-2-3-5-23(22)25)24(30)21-8-12-27(13-9-21)17-20-6-10-26-11-7-20;1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13;15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;2*1-2/h2-7,10-11,19,21H,8-9,12-18H2,1H3;2-5H,6-10H2,1H3;1-2,5-6,10,12H,3-4,7-9H2;2*1-2H3/t19-;;;;/m0..../s1
InChIKeyYTFAXQFQRCHVEW-QMKYUQMLSA-N
XLogP9.53
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.04
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde (CID 143495373) is 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde is CC.CC.CN1CCN(Cc2ccccc2Br)CC1.C[C@H]1CN(C(=O)C2CCN(Cc3ccncc3)CC2)CCN1Cc1ccccc1Br.O=CC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde?
The InChIKey is YTFAXQFQRCHVEW-QMKYUQMLSA-N. The full InChI is InChI=1S/C24H31BrN4O.C12H17BrN2.C12H16N2O.2C2H6/c1-19-16-29(15-14-28(19)18-22-4-2-3-5-23(22)25)24(30)21-8-12-27(13-9-21)17-20-6-10-26-11-7-20;1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13;15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;2*1-2/h2-7,10-11,19,21H,8-9,12-18H2,1H3;2-5H,6-10H2,1H3;1-2,5-6,10,12H,3-4,7-9H2;2*1-2H3/t19-;;;;/m0..../s1.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde?
1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde has a molecular weight of 1005.04 g/mol, XLogP of 9.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 143495373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).