(12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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

C33H35N9O4 — CID 146338434

IUPAC(12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(ccn5C5CCN(CCO)CC5)c4)nc2n1-3
InChIInChI=1S/C33H35N9O4/c43-18-17-38-14-10-24(11-15-38)39-16-9-22-19-23(5-6-26(22)39)35-33-34-20-25-30(37-33)42-28-8-7-27-31(36-28)40(29(44)21-46-27)12-3-1-2-4-13-41(42)32(25)45/h2,4-9,16,19-20,24,43H,1,3,10-15,17-18,21H2,(H,34,35,37)/b4-2-
InChIKeyXHYAOAVYPMUXIF-RQOWECAXSA-N
MW621.70 g/mol
LogP3.38
Rot. Bonds5

About (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 146338434) has the molecular formula C33H35N9O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 CID146338434
Molecular FormulaC33H35N9O4
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Name(12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(ccn5C5CCN(CCO)CC5)c4)nc2n1-3
InChIInChI=1S/C33H35N9O4/c43-18-17-38-14-10-24(11-15-38)39-16-9-22-19-23(5-6-26(22)39)35-33-34-20-25-30(37-33)42-28-8-7-27-31(36-28)40(29(44)21-46-27)12-3-1-2-4-13-41(42)32(25)45/h2,4-9,16,19-20,24,43H,1,3,10-15,17-18,21H2,(H,34,35,37)/b4-2-
InChIKeyXHYAOAVYPMUXIF-RQOWECAXSA-N
XLogP3.38
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 146338434) is (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 O=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(ccn5C5CCN(CCO)CC5)c4)nc2n1-3.
What is the InChIKey of (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 XHYAOAVYPMUXIF-RQOWECAXSA-N. The full InChI is InChI=1S/C33H35N9O4/c43-18-17-38-14-10-24(11-15-38)39-16-9-22-19-23(5-6-26(22)39)35-33-34-20-25-30(37-33)42-28-8-7-27-31(36-28)40(29(44)21-46-27)12-3-1-2-4-13-41(42)32(25)45/h2,4-9,16,19-20,24,43H,1,3,10-15,17-18,21H2,(H,34,35,37)/b4-2-.
What are the key properties of (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 621.70 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]indol-5-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 146338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).