(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one

C32H40N8O3 — CID 170444938

IUPAC(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
SMILESCc1nn(CCN2CCCC2)c2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O
InChIInChI=1S/C32H40N8O3/c1-22-24-10-11-27-25-20-23(9-12-28(25)40(35-27)29-8-4-7-18-42-29)26-21-33-37(3)32(26)43-19-17-36(2)31(41)30(24)39(34-22)16-15-38-13-5-6-14-38/h9-12,20-21,29H,4-8,13-19H2,1-3H3/b11-10+
InChIKeyLPRRTOSNCJEPJC-ZHACJKMWSA-N
MW584.73 g/mol
LogP4.37
Rot. Bonds4

About (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one

(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one (PubChem CID 170444938) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one.

Molecular Properties

Compound Name(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
PubChem CID170444938
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Name(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
SMILESCc1nn(CCN2CCCC2)c2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O
InChIInChI=1S/C32H40N8O3/c1-22-24-10-11-27-25-20-23(9-12-28(25)40(35-27)29-8-4-7-18-42-29)26-21-33-37(3)32(26)43-19-17-36(2)31(41)30(24)39(34-22)16-15-38-13-5-6-14-38/h9-12,20-21,29H,4-8,13-19H2,1-3H3/b11-10+
InChIKeyLPRRTOSNCJEPJC-ZHACJKMWSA-N
XLogP4.37
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The IUPAC name of (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one (CID 170444938) is (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one.
What is the SMILES notation for (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The canonical SMILES for (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one is Cc1nn(CCN2CCCC2)c2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O.
What is the InChIKey of (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The InChIKey is LPRRTOSNCJEPJC-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-22-24-10-11-27-25-20-23(9-12-28(25)40(35-27)29-8-4-7-18-42-29)26-21-33-37(3)32(26)43-19-17-36(2)31(41)30(24)39(34-22)16-15-38-13-5-6-14-38/h9-12,20-21,29H,4-8,13-19H2,1-3H3/b11-10+.
What are the key properties of (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one has a molecular weight of 584.73 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one is sourced from PubChem (CID 170444938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).