(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C31H33N9O3 — CID 146338156

IUPAC(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc2n1-3
InChIInChI=1S/C31H33N9O3/c41-27-20-43-25-11-12-26-34-29(25)38(27)14-3-1-2-4-15-39-30(42)24-18-32-31(35-28(24)40(26)39)33-21-7-9-22(10-8-21)37-17-16-36-13-5-6-23(36)19-37/h2,4,7-12,18,23H,1,3,5-6,13-17,19-20H2,(H,32,33,35)/b4-2-
InChIKeyOSPJABHIKWESES-RQOWECAXSA-N
MW579.67 g/mol
LogP3.08
Rot. Bonds3

About (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338156) has the molecular formula C31H33N9O3 and a molecular weight of 579.67 g/mol. Its IUPAC name is (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338156
Molecular FormulaC31H33N9O3
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Name(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc2n1-3
InChIInChI=1S/C31H33N9O3/c41-27-20-43-25-11-12-26-34-29(25)38(27)14-3-1-2-4-15-39-30(42)24-18-32-31(35-28(24)40(26)39)33-21-7-9-22(10-8-21)37-17-16-36-13-5-6-23(36)19-37/h2,4,7-12,18,23H,1,3,5-6,13-17,19-20H2,(H,32,33,35)/b4-2-
InChIKeyOSPJABHIKWESES-RQOWECAXSA-N
XLogP3.08
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338156) is (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is O=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc2n1-3.
What is the InChIKey of (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is OSPJABHIKWESES-RQOWECAXSA-N. The full InChI is InChI=1S/C31H33N9O3/c41-27-20-43-25-11-12-26-34-29(25)38(27)14-3-1-2-4-15-39-30(42)24-18-32-31(35-28(24)40(26)39)33-21-7-9-22(10-8-21)37-17-16-36-13-5-6-23(36)19-37/h2,4,7-12,18,23H,1,3,5-6,13-17,19-20H2,(H,32,33,35)/b4-2-.
What are the key properties of (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 579.67 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).