3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C34H35N7O3 — CID 11387738

IUPAC3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4cccc(C)n4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C34H35N7O3/c1-4-41-27-11-8-21(44-19-29(42)40-14-12-39(13-15-40)28-7-5-6-20(2)36-28)16-23(27)31-24-17-35-34(43)32(24)30-22(33(31)41)9-10-26-25(30)18-38(3)37-26/h5-8,11,16,18H,4,9-10,12-15,17,19H2,1-3H3,(H,35,43)
InChIKeyROFOYGJYTQRFTL-UHFFFAOYSA-N
MW589.70 g/mol
LogP3.99
Rot. Bonds5

About 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11387738) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11387738
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4cccc(C)n4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C34H35N7O3/c1-4-41-27-11-8-21(44-19-29(42)40-14-12-39(13-15-40)28-7-5-6-20(2)36-28)16-23(27)31-24-17-35-34(43)32(24)30-22(33(31)41)9-10-26-25(30)18-38(3)37-26/h5-8,11,16,18H,4,9-10,12-15,17,19H2,1-3H3,(H,35,43)
InChIKeyROFOYGJYTQRFTL-UHFFFAOYSA-N
XLogP3.99
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11387738) is 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCn1c2ccc(OCC(=O)N3CCN(c4cccc(C)n4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is ROFOYGJYTQRFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-4-41-27-11-8-21(44-19-29(42)40-14-12-39(13-15-40)28-7-5-6-20(2)36-28)16-23(27)31-24-17-35-34(43)32(24)30-22(33(31)41)9-10-26-25(30)18-38(3)37-26/h5-8,11,16,18H,4,9-10,12-15,17,19H2,1-3H3,(H,35,43).
What are the key properties of 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 589.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-19-methyl-7-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11387738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).