N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

C24H28N8O — CID 122523577

IUPACN-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNc1c(C(=O)NC2CC2)c2nc3ccccc3n2c2nnc(N3CCCN(C)CC3)cc12
InChIInChI=1S/C24H28N8O/c1-25-21-16-14-19(31-11-5-10-30(2)12-13-31)28-29-22(16)32-18-7-4-3-6-17(18)27-23(32)20(21)24(33)26-15-8-9-15/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,26,33)
InChIKeyJRWQEAMFJCWTSL-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.51
Rot. Bonds4

About N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (PubChem CID 122523577) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
PubChem CID122523577
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC NameN-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNc1c(C(=O)NC2CC2)c2nc3ccccc3n2c2nnc(N3CCCN(C)CC3)cc12
InChIInChI=1S/C24H28N8O/c1-25-21-16-14-19(31-11-5-10-30(2)12-13-31)28-29-22(16)32-18-7-4-3-6-17(18)27-23(32)20(21)24(33)26-15-8-9-15/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,26,33)
InChIKeyJRWQEAMFJCWTSL-UHFFFAOYSA-N
XLogP2.51
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The IUPAC name of N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (CID 122523577) is N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.
What is the SMILES notation for N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The canonical SMILES for N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is CNc1c(C(=O)NC2CC2)c2nc3ccccc3n2c2nnc(N3CCCN(C)CC3)cc12.
What is the InChIKey of N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The InChIKey is JRWQEAMFJCWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-25-21-16-14-19(31-11-5-10-30(2)12-13-31)28-29-22(16)32-18-7-4-3-6-17(18)27-23(32)20(21)24(33)26-15-8-9-15/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,26,33).
What are the key properties of N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-8-(methylamino)-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is sourced from PubChem (CID 122523577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).