N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide

C27H29N5O5 — CID 11272673

IUPACN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide
SMILESC[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m1/s1
InChIKeyXDMSCJBUSTWQPT-HXUWFJFHSA-N
MW503.56 g/mol
LogP3.62
Rot. Bonds7

About N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide

N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide (PubChem CID 11272673) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide
PubChem CID11272673
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide
SMILESC[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m1/s1
InChIKeyXDMSCJBUSTWQPT-HXUWFJFHSA-N
XLogP3.62
TPSA101.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The IUPAC name of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide (CID 11272673) is N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The canonical SMILES for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide is C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The InChIKey is XDMSCJBUSTWQPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide has a molecular weight of 503.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 11272673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).