(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene

C29H32N2 — CID 10597603

IUPAC(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene
SMILESC[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4c(ccc5cccnc54)cc3C[C@@H]12
InChIInChI=1S/C29H32N2/c1-28-13-4-3-7-21(28)10-11-22-23(28)12-14-29(2)24(22)17-20-16-19-9-8-18-6-5-15-30-25(18)26(19)31-27(20)29/h3-6,8-9,15-16,21-24H,7,10-14,17H2,1-2H3/t21-,22-,23+,24+,28+,29+/m1/s1
InChIKeyHJTZPMZDCINBIK-BGLNQPDASA-N
MW408.59 g/mol
LogP7.01
Rot. Bonds

About (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene

(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene (PubChem CID 10597603) has the molecular formula C29H32N2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene.

Molecular Properties

Compound Name(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene
PubChem CID10597603
Molecular FormulaC29H32N2
Molecular Weight408.59 g/mol
Exact Mass408.26
IUPAC Name(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene
SMILESC[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4c(ccc5cccnc54)cc3C[C@@H]12
InChIInChI=1S/C29H32N2/c1-28-13-4-3-7-21(28)10-11-22-23(28)12-14-29(2)24(22)17-20-16-19-9-8-18-6-5-15-30-25(18)26(19)31-27(20)29/h3-6,8-9,15-16,21-24H,7,10-14,17H2,1-2H3/t21-,22-,23+,24+,28+,29+/m1/s1
InChIKeyHJTZPMZDCINBIK-BGLNQPDASA-N
XLogP7.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene?
The IUPAC name of (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene (CID 10597603) is (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene.
What is the SMILES notation for (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene?
The canonical SMILES for (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene is C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4c(ccc5cccnc54)cc3C[C@@H]12.
What is the InChIKey of (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene?
The InChIKey is HJTZPMZDCINBIK-BGLNQPDASA-N. The full InChI is InChI=1S/C29H32N2/c1-28-13-4-3-7-21(28)10-11-22-23(28)12-14-29(2)24(22)17-20-16-19-9-8-18-6-5-15-30-25(18)26(19)31-27(20)29/h3-6,8-9,15-16,21-24H,7,10-14,17H2,1-2H3/t21-,22-,23+,24+,28+,29+/m1/s1.
What are the key properties of (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene?
(1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene has a molecular weight of 408.59 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,18R,21S,26S,27S)-1,26-dimethyl-3,6-diazaheptacyclo[15.12.0.02,15.04,13.05,10.018,27.021,26]nonacosa-2(15),3,5(10),6,8,11,13,23-octaene is sourced from PubChem (CID 10597603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).