(12Z)-5-[[1-(1-propan-2-ylpiperidin-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

C34H37N9O3 — CID 155362750

IUPAC(12Z)-5-[[1-(1-propan-2-ylpiperidin-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
SMILESCC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C34H37N9O3/c1-22(2)39-16-12-25(13-17-39)40-18-11-23-19-24(7-8-27(23)40)36-34-35-20-26-31(38-34)43-29-10-9-28-32(37-29)41(30(44)21-46-28)14-5-3-4-6-15-42(43)33(26)45/h4,6-11,18-20,22,25H,3,5,12-17,21H2,1-2H3,(H,35,36,38)/b6-4-
InChIKeyGZJNKASKJFNVEC-XQRVVYSFSA-N
MW619.73 g/mol
LogP4.80
Rot. Bonds4

About (12Z)-5-[[1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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 155362750) has the molecular formula C34H37N9O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is (12Z)-5-[[1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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 CID155362750
Molecular FormulaC34H37N9O3
Molecular Weight619.73 g/mol
Exact Mass619.30
IUPAC Name(12Z)-5-[[1-(1-propan-2-ylpiperidin-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
SMILESCC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C34H37N9O3/c1-22(2)39-16-12-25(13-17-39)40-18-11-23-19-24(7-8-27(23)40)36-34-35-20-26-31(38-34)43-29-10-9-28-32(37-29)41(30(44)21-46-28)14-5-3-4-6-15-42(43)33(26)45/h4,6-11,18-20,22,25H,3,5,12-17,21H2,1-2H3,(H,35,36,38)/b6-4-
InChIKeyGZJNKASKJFNVEC-XQRVVYSFSA-N
XLogP4.80
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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]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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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 155362750) is (12Z)-5-[[1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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 CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=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]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 GZJNKASKJFNVEC-XQRVVYSFSA-N. The full InChI is InChI=1S/C34H37N9O3/c1-22(2)39-16-12-25(13-17-39)40-18-11-23-19-24(7-8-27(23)40)36-34-35-20-26-31(38-34)43-29-10-9-28-32(37-29)41(30(44)21-46-28)14-5-3-4-6-15-42(43)33(26)45/h4,6-11,18-20,22,25H,3,5,12-17,21H2,1-2H3,(H,35,36,38)/b6-4-.
What are the key properties of (12Z)-5-[[1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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 619.73 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[1-(1-propan-2-ylpiperidin-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 155362750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).