(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

C26H32N6O — CID 143397748

IUPAC(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(CCc3ccccc3)CC2NC1=O
InChIInChI=1S/C26H32N6O/c1-18(2)24-26(33)29-23-17-31(13-12-19-8-4-3-5-9-19)14-15-32(23)16-22-27-21-11-7-6-10-20(21)25(28-22)30-24/h3-11,18,23-24H,12-17H2,1-2H3,(H,29,33)(H,27,28,30)/t23?,24-/m0/s1
InChIKeyYMSZZSSOPVVBPV-CGAIIQECSA-N
MW444.58 g/mol
LogP2.88
Rot. Bonds4

About (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (PubChem CID 143397748) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.

Molecular Properties

Compound Name(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
PubChem CID143397748
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(CCc3ccccc3)CC2NC1=O
InChIInChI=1S/C26H32N6O/c1-18(2)24-26(33)29-23-17-31(13-12-19-8-4-3-5-9-19)14-15-32(23)16-22-27-21-11-7-6-10-20(21)25(28-22)30-24/h3-11,18,23-24H,12-17H2,1-2H3,(H,29,33)(H,27,28,30)/t23?,24-/m0/s1
InChIKeyYMSZZSSOPVVBPV-CGAIIQECSA-N
XLogP2.88
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The IUPAC name of (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (CID 143397748) is (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.
What is the SMILES notation for (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The canonical SMILES for (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(CCc3ccccc3)CC2NC1=O.
What is the InChIKey of (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The InChIKey is YMSZZSSOPVVBPV-CGAIIQECSA-N. The full InChI is InChI=1S/C26H32N6O/c1-18(2)24-26(33)29-23-17-31(13-12-19-8-4-3-5-9-19)14-15-32(23)16-22-27-21-11-7-6-10-20(21)25(28-22)30-24/h3-11,18,23-24H,12-17H2,1-2H3,(H,29,33)(H,27,28,30)/t23?,24-/m0/s1.
What are the key properties of (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one has a molecular weight of 444.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is sourced from PubChem (CID 143397748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).