19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one

C25H21N3O — CID 102306605

IUPAC19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
SMILESCC(C)=CCc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O
InChIInChI=1S/C25H21N3O/c1-13(2)7-8-14-9-10-19-16(11-14)20-17-12-26-25(29)22(17)21-15-5-3-4-6-18(15)27-24(21)23(20)28-19/h3-7,9-11,27-28H,8,12H2,1-2H3,(H,26,29)
InChIKeyMDUXVBJOGCUUQR-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.71
Rot. Bonds2

About 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one

19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one (PubChem CID 102306605) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one.

Molecular Properties

Compound Name19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
PubChem CID102306605
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
SMILESCC(C)=CCc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O
InChIInChI=1S/C25H21N3O/c1-13(2)7-8-14-9-10-19-16(11-14)20-17-12-26-25(29)22(17)21-15-5-3-4-6-18(15)27-24(21)23(20)28-19/h3-7,9-11,27-28H,8,12H2,1-2H3,(H,26,29)
InChIKeyMDUXVBJOGCUUQR-UHFFFAOYSA-N
XLogP5.71
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The IUPAC name of 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one (CID 102306605) is 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one.
What is the SMILES notation for 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The canonical SMILES for 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one is CC(C)=CCc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O.
What is the InChIKey of 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The InChIKey is MDUXVBJOGCUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-13(2)7-8-14-9-10-19-16(11-14)20-17-12-26-25(29)22(17)21-15-5-3-4-6-18(15)27-24(21)23(20)28-19/h3-7,9-11,27-28H,8,12H2,1-2H3,(H,26,29).
What are the key properties of 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one has a molecular weight of 379.46 g/mol, XLogP of 5.71, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-methylbut-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one is sourced from PubChem (CID 102306605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).