(12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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

C35H38N8O3 — CID 157468041

IUPAC(12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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
SMILESCC(C)N1CCC(n2ccc3cc(Cc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C35H38N8O3/c1-23(2)39-16-12-26(13-17-39)40-18-11-25-19-24(7-8-28(25)40)20-30-36-21-27-33(37-30)43-31-10-9-29-34(38-31)41(32(44)22-46-29)14-5-3-4-6-15-42(43)35(27)45/h4,6-11,18-19,21,23,26H,3,5,12-17,20,22H2,1-2H3/b6-4-
InChIKeyBURXZRXMIDPUQC-XQRVVYSFSA-N
MW618.74 g/mol
LogP4.64
Rot. Bonds4

About (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 157468041) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 CID157468041
Molecular FormulaC35H38N8O3
Molecular Weight618.74 g/mol
Exact Mass618.31
IUPAC Name(12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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
SMILESCC(C)N1CCC(n2ccc3cc(Cc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C35H38N8O3/c1-23(2)39-16-12-26(13-17-39)40-18-11-25-19-24(7-8-28(25)40)20-30-36-21-27-33(37-30)43-31-10-9-29-34(38-31)41(32(44)22-46-29)14-5-3-4-6-15-42(43)35(27)45/h4,6-11,18-19,21,23,26H,3,5,12-17,20,22H2,1-2H3/b6-4-
InChIKeyBURXZRXMIDPUQC-XQRVVYSFSA-N
XLogP4.64
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 157468041) is (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 CC(C)N1CCC(n2ccc3cc(Cc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1.
What is the InChIKey of (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 BURXZRXMIDPUQC-XQRVVYSFSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-23(2)39-16-12-26(13-17-39)40-18-11-25-19-24(7-8-28(25)40)20-30-36-21-27-33(37-30)43-31-10-9-29-34(38-31)41(32(44)22-46-29)14-5-3-4-6-15-42(43)35(27)45/h4,6-11,18-19,21,23,26H,3,5,12-17,20,22H2,1-2H3/b6-4-.
What are the key properties of (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 618.74 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]methyl]-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 157468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).