(10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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

C28H30N4O4 — CID 131921195

IUPAC(10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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)c3ccc[nH]3)C[C@@H]2N1
InChIInChI=1S/C28H30N4O4/c33-27-17-31(21-9-10-21)14-19-4-1-6-22(12-19)36-23-7-2-5-20(13-23)18-35-26-16-32(15-25(26)30-27)28(34)24-8-3-11-29-24/h1-8,11-13,21,25-26,29H,9-10,14-18H2,(H,30,33)/t25-,26-/m0/s1
InChIKeyRFGHVQXZOQWTLA-UIOOFZCWSA-N
MW486.57 g/mol
LogP3.31
Rot. Bonds2

About (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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 131921195) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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 CID131921195
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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)c3ccc[nH]3)C[C@@H]2N1
InChIInChI=1S/C28H30N4O4/c33-27-17-31(21-9-10-21)14-19-4-1-6-22(12-19)36-23-7-2-5-20(13-23)18-35-26-16-32(15-25(26)30-27)28(34)24-8-3-11-29-24/h1-8,11-13,21,25-26,29H,9-10,14-18H2,(H,30,33)/t25-,26-/m0/s1
InChIKeyRFGHVQXZOQWTLA-UIOOFZCWSA-N
XLogP3.31
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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 131921195) is (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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)c3ccc[nH]3)C[C@@H]2N1.
What is the InChIKey of (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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 RFGHVQXZOQWTLA-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-27-17-31(21-9-10-21)14-19-4-1-6-22(12-19)36-23-7-2-5-20(13-23)18-35-26-16-32(15-25(26)30-27)28(34)24-8-3-11-29-24/h1-8,11-13,21,25-26,29H,9-10,14-18H2,(H,30,33)/t25-,26-/m0/s1.
What are the key properties of (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-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 486.57 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-18-cyclopropyl-12-(1H-pyrrole-2-carbonyl)-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 131921195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).