(12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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

C30H29N9O3 — CID 146338164

IUPAC(12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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
SMILESCN1CCn2c(cc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C30H29N9O3/c1-35-12-13-36-21(17-35)15-19-14-20(6-7-23(19)36)32-30-31-16-22-27(34-30)39-25-9-8-24-28(33-25)37(26(40)18-42-24)10-4-2-3-5-11-38(39)29(22)41/h3,5-9,14-16H,2,4,10-13,17-18H2,1H3,(H,31,32,34)/b5-3-
InChIKeySBRUKLVGKXBLCC-HYXAFXHYSA-N
MW563.62 g/mol
LogP3.20
Rot. Bonds2

About (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 146338164) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 CID146338164
Molecular FormulaC30H29N9O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name(12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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
SMILESCN1CCn2c(cc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C30H29N9O3/c1-35-12-13-36-21(17-35)15-19-14-20(6-7-23(19)36)32-30-31-16-22-27(34-30)39-25-9-8-24-28(33-25)37(26(40)18-42-24)10-4-2-3-5-11-38(39)29(22)41/h3,5-9,14-16H,2,4,10-13,17-18H2,1H3,(H,31,32,34)/b5-3-
InChIKeySBRUKLVGKXBLCC-HYXAFXHYSA-N
XLogP3.20
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 146338164) is (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 CN1CCn2c(cc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1.
What is the InChIKey of (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 SBRUKLVGKXBLCC-HYXAFXHYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-35-12-13-36-21(17-35)15-19-14-20(6-7-23(19)36)32-30-31-16-22-27(34-30)39-25-9-8-24-28(33-25)37(26(40)18-42-24)10-4-2-3-5-11-38(39)29(22)41/h3,5-9,14-16H,2,4,10-13,17-18H2,1H3,(H,31,32,34)/b5-3-.
What are the key properties of (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 563.62 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-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 146338164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).