(4S,8S)-6-(2-propylpentanoyl)-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

C23H32N6O4 — CID 131906791

IUPAC(4S,8S)-6-(2-propylpentanoyl)-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
SMILESCCCC(CCC)C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C23H32N6O4/c1-3-6-16(7-4-2)23(31)28-13-18-20(14-28)33-15-17-12-29(27-26-17)10-11-32-19-8-5-9-24-21(19)22(30)25-18/h5,8-9,12,16,18,20H,3-4,6-7,10-11,13-15H2,1-2H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyIXACSYMTVGMKEK-ICSRJNTNSA-N
MW456.55 g/mol
LogP1.81
Rot. Bonds5

About (4S,8S)-6-(2-propylpentanoyl)-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-propylpentanoyl)-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 131906791) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is (4S,8S)-6-(2-propylpentanoyl)-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-propylpentanoyl)-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 CID131906791
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name(4S,8S)-6-(2-propylpentanoyl)-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
SMILESCCCC(CCC)C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C23H32N6O4/c1-3-6-16(7-4-2)23(31)28-13-18-20(14-28)33-15-17-12-29(27-26-17)10-11-32-19-8-5-9-24-21(19)22(30)25-18/h5,8-9,12,16,18,20H,3-4,6-7,10-11,13-15H2,1-2H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyIXACSYMTVGMKEK-ICSRJNTNSA-N
XLogP1.81
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,8S)-6-(2-propylpentanoyl)-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

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Related Compounds

(4S,8S)-6-(4-propylpyrimidine-5-carbonyl)-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 131917635
(4S,8S)-6-(5-ethylthiophene-2-carbonyl)-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 131922820
(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-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 131926994
(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
(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131914774
(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)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 131944493
(4S,8S)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-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 131929360
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)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 131942139
(4S,8S)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-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 131934940
(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-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 131933463
(4S,8S)-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-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 131913566
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-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 131930824

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(2-propylpentanoyl)-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-propylpentanoyl)-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 131906791) is (4S,8S)-6-(2-propylpentanoyl)-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-propylpentanoyl)-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-propylpentanoyl)-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 CCCC(CCC)C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1.
What is the InChIKey of (4S,8S)-6-(2-propylpentanoyl)-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 IXACSYMTVGMKEK-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-3-6-16(7-4-2)23(31)28-13-18-20(14-28)33-15-17-12-29(27-26-17)10-11-32-19-8-5-9-24-21(19)22(30)25-18/h5,8-9,12,16,18,20H,3-4,6-7,10-11,13-15H2,1-2H3,(H,25,30)/t18-,20-/m0/s1.
What are the key properties of (4S,8S)-6-(2-propylpentanoyl)-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-propylpentanoyl)-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 456.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(2-propylpentanoyl)-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 131906791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).