3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C26H26N4O — CID 67874484

IUPAC3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)CNC3=O
InChIInChI=1S/C26H26N4O/c1-28(2)13-8-14-30-20-12-7-5-10-17(20)22-23-18(15-27-26(23)31)21-16-9-4-6-11-19(16)29(3)24(21)25(22)30/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,31)
InChIKeyLUPYAYPNULXWLH-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.63
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 67874484) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID67874484
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)CNC3=O
InChIInChI=1S/C26H26N4O/c1-28(2)13-8-14-30-20-12-7-5-10-17(20)22-23-18(15-27-26(23)31)21-16-9-4-6-11-19(16)29(3)24(21)25(22)30/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,31)
InChIKeyLUPYAYPNULXWLH-UHFFFAOYSA-N
XLogP4.63
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 67874484) is 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)CNC3=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is LUPYAYPNULXWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-28(2)13-8-14-30-20-12-7-5-10-17(20)22-23-18(15-27-26(23)31)21-16-9-4-6-11-19(16)29(3)24(21)25(22)30/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,31).
What are the key properties of 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 410.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 67874484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).