17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

C25H24N4O3 — CID 159689502

IUPAC17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESNCCCCCCCc1ccc2c3c1cccc3c(=O)n1c3ccc([N+](=O)[O-])cc3nc21
InChIInChI=1S/C25H24N4O3/c26-14-5-3-1-2-4-7-16-10-12-19-23-18(16)8-6-9-20(23)25(30)28-22-13-11-17(29(31)32)15-21(22)27-24(19)28/h6,8-13,15H,1-5,7,14,26H2
InChIKeySFTWWZCVDFEVLL-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.95
Rot. Bonds8

About 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (PubChem CID 159689502) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
PubChem CID159689502
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESNCCCCCCCc1ccc2c3c1cccc3c(=O)n1c3ccc([N+](=O)[O-])cc3nc21
InChIInChI=1S/C25H24N4O3/c26-14-5-3-1-2-4-7-16-10-12-19-23-18(16)8-6-9-20(23)25(30)28-22-13-11-17(29(31)32)15-21(22)27-24(19)28/h6,8-13,15H,1-5,7,14,26H2
InChIKeySFTWWZCVDFEVLL-UHFFFAOYSA-N
XLogP4.95
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (CID 159689502) is 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is NCCCCCCCc1ccc2c3c1cccc3c(=O)n1c3ccc([N+](=O)[O-])cc3nc21.
What is the InChIKey of 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The InChIKey is SFTWWZCVDFEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c26-14-5-3-1-2-4-7-16-10-12-19-23-18(16)8-6-9-20(23)25(30)28-22-13-11-17(29(31)32)15-21(22)27-24(19)28/h6,8-13,15H,1-5,7,14,26H2.
What are the key properties of 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one has a molecular weight of 428.49 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 159689502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).