(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene

C26H32N2 — CID 70633407

IUPAC(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
SMILESC1=CCC(CC2CC[C@H]3C4=C2CC=C2C=CCCC2N4C2=CC=NC[C@@H]23)CC1
InChIInChI=1S/C26H32N2/c1-2-6-18(7-3-1)16-20-11-13-22-23-17-27-15-14-25(23)28-24-9-5-4-8-19(24)10-12-21(20)26(22)28/h1-2,4,8,10,14-15,18,20,22-24H,3,5-7,9,11-13,16-17H2/t18?,20?,22-,23-,24?/m1/s1
InChIKeyZSYPGSHKDKFZAC-CLDDXQSPSA-N
MW372.56 g/mol
LogP5.96
Rot. Bonds2

About (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene

(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene (PubChem CID 70633407) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene.

Molecular Properties

Compound Name(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
PubChem CID70633407
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
SMILESC1=CCC(CC2CC[C@H]3C4=C2CC=C2C=CCCC2N4C2=CC=NC[C@@H]23)CC1
InChIInChI=1S/C26H32N2/c1-2-6-18(7-3-1)16-20-11-13-22-23-17-27-15-14-25(23)28-24-9-5-4-8-19(24)10-12-21(20)26(22)28/h1-2,4,8,10,14-15,18,20,22-24H,3,5-7,9,11-13,16-17H2/t18?,20?,22-,23-,24?/m1/s1
InChIKeyZSYPGSHKDKFZAC-CLDDXQSPSA-N
XLogP5.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The IUPAC name of (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene (CID 70633407) is (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene.
What is the SMILES notation for (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The canonical SMILES for (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene is C1=CCC(CC2CC[C@H]3C4=C2CC=C2C=CCCC2N4C2=CC=NC[C@@H]23)CC1.
What is the InChIKey of (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The InChIKey is ZSYPGSHKDKFZAC-CLDDXQSPSA-N. The full InChI is InChI=1S/C26H32N2/c1-2-6-18(7-3-1)16-20-11-13-22-23-17-27-15-14-25(23)28-24-9-5-4-8-19(24)10-12-21(20)26(22)28/h1-2,4,8,10,14-15,18,20,22-24H,3,5-7,9,11-13,16-17H2/t18?,20?,22-,23-,24?/m1/s1.
What are the key properties of (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
(7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene has a molecular weight of 372.56 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-11-(cyclohex-3-en-1-ylmethyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene is sourced from PubChem (CID 70633407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).