1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine

C31H38N8O2 — CID 129222241

IUPAC1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(N2CCCC2)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H38N8O2/c1-21-17-26(36(4)16-15-35(2)3)27(39(40)41)18-25(21)33-31-32-19-28(37-12-5-6-13-37)29(34-31)24-20-38-14-8-10-22-9-7-11-23(24)30(22)38/h7,9,11,17-20H,5-6,8,10,12-16H2,1-4H3,(H,32,33,34)
InChIKeyGOTNDRBEMFAKEX-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.60
Rot. Bonds9

About 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine (PubChem CID 129222241) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
PubChem CID129222241
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(N2CCCC2)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H38N8O2/c1-21-17-26(36(4)16-15-35(2)3)27(39(40)41)18-25(21)33-31-32-19-28(37-12-5-6-13-37)29(34-31)24-20-38-14-8-10-22-9-7-11-23(24)30(22)38/h7,9,11,17-20H,5-6,8,10,12-16H2,1-4H3,(H,32,33,34)
InChIKeyGOTNDRBEMFAKEX-UHFFFAOYSA-N
XLogP5.60
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine (CID 129222241) is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine is Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(N2CCCC2)c(-c2cn3c4c(cccc24)CCC3)n1.
What is the InChIKey of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The InChIKey is GOTNDRBEMFAKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-21-17-26(36(4)16-15-35(2)3)27(39(40)41)18-25(21)33-31-32-19-28(37-12-5-6-13-37)29(34-31)24-20-38-14-8-10-22-9-7-11-23(24)30(22)38/h7,9,11,17-20H,5-6,8,10,12-16H2,1-4H3,(H,32,33,34).
What are the key properties of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine has a molecular weight of 554.70 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 129222241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).