(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione

C27H33ClN6O2 — CID 135528485

IUPAC(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
SMILESO=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1
InChIInChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-11-5-4-10-21(22)15-29-12-6-7-13-30-17-23(33-26)14-20-8-2-1-3-9-20/h1-5,8-11,18,23,29-30H,6-7,12-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyXYHOPCIUIJZGAQ-QHCPKHFHSA-N
MW509.05 g/mol
LogP2.71
Rot. Bonds2

About (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione

(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione (PubChem CID 135528485) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione.

Molecular Properties

Compound Name(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
PubChem CID135528485
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
SMILESO=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1
InChIInChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-11-5-4-10-21(22)15-29-12-6-7-13-30-17-23(33-26)14-20-8-2-1-3-9-20/h1-5,8-11,18,23,29-30H,6-7,12-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyXYHOPCIUIJZGAQ-QHCPKHFHSA-N
XLogP2.71
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione?
The IUPAC name of (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione (CID 135528485) is (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione.
What is the SMILES notation for (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione?
The canonical SMILES for (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione is O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1.
What is the InChIKey of (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione?
The InChIKey is XYHOPCIUIJZGAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-11-5-4-10-21(22)15-29-12-6-7-13-30-17-23(33-26)14-20-8-2-1-3-9-20/h1-5,8-11,18,23,29-30H,6-7,12-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1.
What are the key properties of (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione?
(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione has a molecular weight of 509.05 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione is sourced from PubChem (CID 135528485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).