3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide

C48H62BrN9O4 — CID 87363302

IUPAC3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Br)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H31BrN4O.C24H31N5O3/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;30-24(20-6-4-7-21(18-20)29(31)32)26-22-8-5-12-25-23(22)28-16-10-19(11-17-28)9-15-27-13-2-1-3-14-27/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-8,12,18-19H,1-3,9-11,13-17H2,(H,26,30)
InChIKeyMPDMNYSWAXWROT-UHFFFAOYSA-N
MW908.99 g/mol
LogP9.52
Rot. Bonds13

About 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide

3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 87363302) has the molecular formula C48H62BrN9O4 and a molecular weight of 908.99 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID87363302
Molecular FormulaC48H62BrN9O4
Molecular Weight908.99 g/mol
Exact Mass907.41
IUPAC Name3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Br)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H31BrN4O.C24H31N5O3/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;30-24(20-6-4-7-21(18-20)29(31)32)26-22-8-5-12-25-23(22)28-16-10-19(11-17-28)9-15-27-13-2-1-3-14-27/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-8,12,18-19H,1-3,9-11,13-17H2,(H,26,30)
InChIKeyMPDMNYSWAXWROT-UHFFFAOYSA-N
XLogP9.52
TPSA140.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.99
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide (CID 87363302) is 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Br)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is MPDMNYSWAXWROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O.C24H31N5O3/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;30-24(20-6-4-7-21(18-20)29(31)32)26-22-8-5-12-25-23(22)28-16-10-19(11-17-28)9-15-27-13-2-1-3-14-27/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-8,12,18-19H,1-3,9-11,13-17H2,(H,26,30).
What are the key properties of 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide?
3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 908.99 g/mol, XLogP of 9.52, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;3-nitro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 87363302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).