[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone

C24H30N4O — CID 67786627

IUPAC[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
SMILESCC[C@@]12C=C(C(=O)N3CCNCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H30N4O/c1-2-24-9-5-12-26-13-8-18-17-6-3-4-7-19(17)28(21(18)22(24)26)20(16-24)23(29)27-14-10-25-11-15-27/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3/t22-,24+/m1/s1
InChIKeyUNKFWCBUUSKLGK-VWNXMTODSA-N
MW390.53 g/mol
LogP3.02
Rot. Bonds2

About [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone

[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone (PubChem CID 67786627) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
PubChem CID67786627
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
SMILESCC[C@@]12C=C(C(=O)N3CCNCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H30N4O/c1-2-24-9-5-12-26-13-8-18-17-6-3-4-7-19(17)28(21(18)22(24)26)20(16-24)23(29)27-14-10-25-11-15-27/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3/t22-,24+/m1/s1
InChIKeyUNKFWCBUUSKLGK-VWNXMTODSA-N
XLogP3.02
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone (CID 67786627) is [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone is CC[C@@]12C=C(C(=O)N3CCNCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone?
The InChIKey is UNKFWCBUUSKLGK-VWNXMTODSA-N. The full InChI is InChI=1S/C24H30N4O/c1-2-24-9-5-12-26-13-8-18-17-6-3-4-7-19(17)28(21(18)22(24)26)20(16-24)23(29)27-14-10-25-11-15-27/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3/t22-,24+/m1/s1.
What are the key properties of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone?
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone has a molecular weight of 390.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 67786627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).