(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C27H23N3O — CID 142963248

IUPAC(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESC[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H23N3O/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31)/t15?,27-/m1/s1
InChIKeyIMXMDWBCQRBXJW-KLINAUNNSA-N
MW405.50 g/mol
LogP5.99
Rot. Bonds

About (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 142963248) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

Compound Name(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
PubChem CID142963248
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESC[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H23N3O/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31)/t15?,27-/m1/s1
InChIKeyIMXMDWBCQRBXJW-KLINAUNNSA-N
XLogP5.99
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The IUPAC name of (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 142963248) is (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.
What is the SMILES notation for (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The canonical SMILES for (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is C[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.
What is the InChIKey of (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The InChIKey is IMXMDWBCQRBXJW-KLINAUNNSA-N. The full InChI is InChI=1S/C27H23N3O/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31)/t15?,27-/m1/s1.
What are the key properties of (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 405.50 g/mol, XLogP of 5.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 142963248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).