N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine

C24H23N5O2 — CID 10501880

IUPACN',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2c2[nH]c3c4cc([N+](=O)[O-])ccc4ccc3c12
InChIInChI=1S/C24H23N5O2/c1-28(2)13-5-12-25-24-21-18-11-9-15-8-10-16(29(30)31)14-19(15)22(18)27-23(21)17-6-3-4-7-20(17)26-24/h3-4,6-11,14,27H,5,12-13H2,1-2H3,(H,25,26)
InChIKeyVENNTGMAZAZSJZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.29
Rot. Bonds6

About N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine

N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine (PubChem CID 10501880) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine
PubChem CID10501880
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2c2[nH]c3c4cc([N+](=O)[O-])ccc4ccc3c12
InChIInChI=1S/C24H23N5O2/c1-28(2)13-5-12-25-24-21-18-11-9-15-8-10-16(29(30)31)14-19(15)22(18)27-23(21)17-6-3-4-7-20(17)26-24/h3-4,6-11,14,27H,5,12-13H2,1-2H3,(H,25,26)
InChIKeyVENNTGMAZAZSJZ-UHFFFAOYSA-N
XLogP5.29
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine (CID 10501880) is N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine is CN(C)CCCNc1nc2ccccc2c2[nH]c3c4cc([N+](=O)[O-])ccc4ccc3c12.
What is the InChIKey of N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine?
The InChIKey is VENNTGMAZAZSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28(2)13-5-12-25-24-21-18-11-9-15-8-10-16(29(30)31)14-19(15)22(18)27-23(21)17-6-3-4-7-20(17)26-24/h3-4,6-11,14,27H,5,12-13H2,1-2H3,(H,25,26).
What are the key properties of N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine has a molecular weight of 413.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine is sourced from PubChem (CID 10501880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).