(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one

C28H32N6O4 — CID 131939617

IUPAC(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one
SMILESO=C1CN(C2CC2)Cc2cccc(c2)Oc2cccc(c2)CO[C@H]2CN(C(=O)CCn3cncn3)C[C@@H]2N1
InChIInChI=1S/C28H32N6O4/c35-27-16-32(22-7-8-22)13-20-3-1-5-23(11-20)38-24-6-2-4-21(12-24)17-37-26-15-33(14-25(26)31-27)28(36)9-10-34-19-29-18-30-34/h1-6,11-12,18-19,22,25-26H,7-10,13-17H2,(H,31,35)/t25-,26-/m0/s1
InChIKeySHIUPXWGCMOZGB-UIOOFZCWSA-N
MW516.60 g/mol
LogP2.35
Rot. Bonds4

About (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one

(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one (PubChem CID 131939617) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one.

Molecular Properties

Compound Name(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one
PubChem CID131939617
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one
SMILESO=C1CN(C2CC2)Cc2cccc(c2)Oc2cccc(c2)CO[C@H]2CN(C(=O)CCn3cncn3)C[C@@H]2N1
InChIInChI=1S/C28H32N6O4/c35-27-16-32(22-7-8-22)13-20-3-1-5-23(11-20)38-24-6-2-4-21(12-24)17-37-26-15-33(14-25(26)31-27)28(36)9-10-34-19-29-18-30-34/h1-6,11-12,18-19,22,25-26H,7-10,13-17H2,(H,31,35)/t25-,26-/m0/s1
InChIKeySHIUPXWGCMOZGB-UIOOFZCWSA-N
XLogP2.35
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one?
The IUPAC name of (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one (CID 131939617) is (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one.
What is the SMILES notation for (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one?
The canonical SMILES for (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one is O=C1CN(C2CC2)Cc2cccc(c2)Oc2cccc(c2)CO[C@H]2CN(C(=O)CCn3cncn3)C[C@@H]2N1.
What is the InChIKey of (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one?
The InChIKey is SHIUPXWGCMOZGB-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-27-16-32(22-7-8-22)13-20-3-1-5-23(11-20)38-24-6-2-4-21(12-24)17-37-26-15-33(14-25(26)31-27)28(36)9-10-34-19-29-18-30-34/h1-6,11-12,18-19,22,25-26H,7-10,13-17H2,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one?
(10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one has a molecular weight of 516.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-18-cyclopropyl-12-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-16-one is sourced from PubChem (CID 131939617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).