(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate

C40H42N10O5 — CID 18332662

IUPAC(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate
SMILESCCCC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)ncn2-c1ccnc(NC(C)C2CCCN(C(=O)Nc3cccc4ccccc34)C2)n1
InChIInChI=1S/C40H42N10O5/c1-3-8-36(46-40(52)55-31-17-15-30(16-18-31)50(53)54)44-29-14-19-35-34(23-29)42-25-49(35)37-20-21-41-38(47-37)43-26(2)28-11-7-22-48(24-28)39(51)45-33-13-6-10-27-9-4-5-12-32(27)33/h4-6,9-10,12-21,23,25-26,28,36,44H,3,7-8,11,22,24H2,1-2H3,(H,45,51)(H,46,52)(H,41,43,47)
InChIKeyPEATYOUOCPLFOJ-UHFFFAOYSA-N
MW742.84 g/mol
LogP7.95
Rot. Bonds12

About (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate

(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate (PubChem CID 18332662) has the molecular formula C40H42N10O5 and a molecular weight of 742.84 g/mol. Its IUPAC name is (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate
PubChem CID18332662
Molecular FormulaC40H42N10O5
Molecular Weight742.84 g/mol
Exact Mass742.33
IUPAC Name(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate
SMILESCCCC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)ncn2-c1ccnc(NC(C)C2CCCN(C(=O)Nc3cccc4ccccc34)C2)n1
InChIInChI=1S/C40H42N10O5/c1-3-8-36(46-40(52)55-31-17-15-30(16-18-31)50(53)54)44-29-14-19-35-34(23-29)42-25-49(35)37-20-21-41-38(47-37)43-26(2)28-11-7-22-48(24-28)39(51)45-33-13-6-10-27-9-4-5-12-32(27)33/h4-6,9-10,12-21,23,25-26,28,36,44H,3,7-8,11,22,24H2,1-2H3,(H,45,51)(H,46,52)(H,41,43,47)
InChIKeyPEATYOUOCPLFOJ-UHFFFAOYSA-N
XLogP7.95
TPSA181.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate (CID 18332662) is (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate is CCCC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)ncn2-c1ccnc(NC(C)C2CCCN(C(=O)Nc3cccc4ccccc34)C2)n1.
What is the InChIKey of (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate?
The InChIKey is PEATYOUOCPLFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O5/c1-3-8-36(46-40(52)55-31-17-15-30(16-18-31)50(53)54)44-29-14-19-35-34(23-29)42-25-49(35)37-20-21-41-38(47-37)43-26(2)28-11-7-22-48(24-28)39(51)45-33-13-6-10-27-9-4-5-12-32(27)33/h4-6,9-10,12-21,23,25-26,28,36,44H,3,7-8,11,22,24H2,1-2H3,(H,45,51)(H,46,52)(H,41,43,47).
What are the key properties of (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate?
(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate has a molecular weight of 742.84 g/mol, XLogP of 7.95, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate is sourced from PubChem (CID 18332662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).