(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C23H28N6O5 — CID 131951352

IUPAC(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESO=C1CCC(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CC1
InChIInChI=1S/C23H28N6O5/c30-17-5-3-15(4-6-17)10-21(31)28-12-18-20(13-28)34-14-16-11-29(27-26-16)8-9-33-19-2-1-7-24-22(19)23(32)25-18/h1-2,7,11,15,18,20H,3-6,8-10,12-14H2,(H,25,32)/t18-,20-/m0/s1
InChIKeyUGDVBUKTCSZBHB-ICSRJNTNSA-N
MW468.51 g/mol
LogP0.74
Rot. Bonds2

About (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131951352) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131951352
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESO=C1CCC(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CC1
InChIInChI=1S/C23H28N6O5/c30-17-5-3-15(4-6-17)10-21(31)28-12-18-20(13-28)34-14-16-11-29(27-26-16)8-9-33-19-2-1-7-24-22(19)23(32)25-18/h1-2,7,11,15,18,20H,3-6,8-10,12-14H2,(H,25,32)/t18-,20-/m0/s1
InChIKeyUGDVBUKTCSZBHB-ICSRJNTNSA-N
XLogP0.74
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131951352) is (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is O=C1CCC(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CC1.
What is the InChIKey of (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is UGDVBUKTCSZBHB-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H28N6O5/c30-17-5-3-15(4-6-17)10-21(31)28-12-18-20(13-28)34-14-16-11-29(27-26-16)8-9-33-19-2-1-7-24-22(19)23(32)25-18/h1-2,7,11,15,18,20H,3-6,8-10,12-14H2,(H,25,32)/t18-,20-/m0/s1.
What are the key properties of (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 468.51 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131951352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).