N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine

C31H27N3 — CID 170232474

IUPACN,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
SMILESCC(C)Cc1cc2ccnc3c4cc5ccccc5c(N(C)C)c4n4c5ccccc5c1c4c23
InChIInChI=1S/C31H27N3/c1-18(2)15-21-16-20-13-14-32-28-24-17-19-9-5-6-10-22(19)29(33(3)4)30(24)34-25-12-8-7-11-23(25)26(21)31(34)27(20)28/h5-14,16-18H,15H2,1-4H3
InChIKeyCWXWPGZKFNKEHH-UHFFFAOYSA-N
MW441.58 g/mol
LogP7.80
Rot. Bonds3

About N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine

N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine (PubChem CID 170232474) has the molecular formula C31H27N3 and a molecular weight of 441.58 g/mol. Its IUPAC name is N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine.

Molecular Properties

Compound NameN,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
PubChem CID170232474
Molecular FormulaC31H27N3
Molecular Weight441.58 g/mol
Exact Mass441.22
IUPAC NameN,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
SMILESCC(C)Cc1cc2ccnc3c4cc5ccccc5c(N(C)C)c4n4c5ccccc5c1c4c23
InChIInChI=1S/C31H27N3/c1-18(2)15-21-16-20-13-14-32-28-24-17-19-9-5-6-10-22(19)29(33(3)4)30(24)34-25-12-8-7-11-23(25)26(21)31(34)27(20)28/h5-14,16-18H,15H2,1-4H3
InChIKeyCWXWPGZKFNKEHH-UHFFFAOYSA-N
XLogP7.80
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The IUPAC name of N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine (CID 170232474) is N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine.
What is the SMILES notation for N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The canonical SMILES for N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine is CC(C)Cc1cc2ccnc3c4cc5ccccc5c(N(C)C)c4n4c5ccccc5c1c4c23.
What is the InChIKey of N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The InChIKey is CWXWPGZKFNKEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3/c1-18(2)15-21-16-20-13-14-32-28-24-17-19-9-5-6-10-22(19)29(33(3)4)30(24)34-25-12-8-7-11-23(25)26(21)31(34)27(20)28/h5-14,16-18H,15H2,1-4H3.
What are the key properties of N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine has a molecular weight of 441.58 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine is sourced from PubChem (CID 170232474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).