(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C28H35N3O2 — CID 57412942

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C28H35N3O2/c32-31(33)24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyZONATBMJYVOZDG-KJYTXNCISA-N
MW445.61 g/mol
LogP6.07
Rot. Bonds6

About (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57412942) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57412942
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C28H35N3O2/c32-31(33)24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyZONATBMJYVOZDG-KJYTXNCISA-N
XLogP6.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57412942) is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is ZONATBMJYVOZDG-KJYTXNCISA-N. The full InChI is InChI=1S/C28H35N3O2/c32-31(33)24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 445.61 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57412942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).