7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol

C34H45N7O2 — CID 143073568

IUPAC7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol
SMILESCC(C)(C)O.[H]/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H35N7O.C4H10O/c1-18(31)19-5-8-25-21(15-19)27-22-16-32-30(38)28(22)26-20(6-7-24-23(26)17-35(3)33-24)29(27)37(25)10-4-9-36-13-11-34(2)12-14-36;1-4(2,3)5/h5,8,15,17,31H,4,6-7,9-14,16H2,1-3H3,(H,32,38);5H,1-3H3/b31-18+;
InChIKeyMCMSKYORJZXCTM-PYDDSSFOSA-N
MW583.78 g/mol
LogP4.34
Rot. Bonds5

About 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol

7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol (PubChem CID 143073568) has the molecular formula C34H45N7O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol.

Molecular Properties

Compound Name7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol
PubChem CID143073568
Molecular FormulaC34H45N7O2
Molecular Weight583.78 g/mol
Exact Mass583.36
IUPAC Name7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol
SMILESCC(C)(C)O.[H]/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H35N7O.C4H10O/c1-18(31)19-5-8-25-21(15-19)27-22-16-32-30(38)28(22)26-20(6-7-24-23(26)17-35(3)33-24)29(27)37(25)10-4-9-36-13-11-34(2)12-14-36;1-4(2,3)5/h5,8,15,17,31H,4,6-7,9-14,16H2,1-3H3,(H,32,38);5H,1-3H3/b31-18+;
InChIKeyMCMSKYORJZXCTM-PYDDSSFOSA-N
XLogP4.34
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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 123242558
19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-7-[1-(propan-2-yloxyamino)ethenyl]-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 123188227
3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-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 58787623
19-methyl-3-propyl-7-(thiophene-2-carbonyl)-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 11454462
7-(3-chlorothiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-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 11443940
7-(furan-2-carbonyl)-19-methyl-3-(2-methylpropyl)-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 11375010
1-(19-methyl-14-oxo-3-propyl-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-7-yl)-3-(4-methylphenyl)urea
CID 46836237
7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-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 11273476
N,N-diethyl-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-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-7-yl]oxy]acetamide
CID 11466424
7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 46836917
3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-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 11226965
2-[(3-ethyl-19-methyl-14-oxo-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-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 11227095

Frequently Asked Questions

What is the IUPAC name of 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol?
The IUPAC name of 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol (CID 143073568) is 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol.
What is the SMILES notation for 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol?
The canonical SMILES for 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol is CC(C)(C)O.[H]/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol?
The InChIKey is MCMSKYORJZXCTM-PYDDSSFOSA-N. The full InChI is InChI=1S/C30H35N7O.C4H10O/c1-18(31)19-5-8-25-21(15-19)27-22-16-32-30(38)28(22)26-20(6-7-24-23(26)17-35(3)33-24)29(27)37(25)10-4-9-36-13-11-34(2)12-14-36;1-4(2,3)5/h5,8,15,17,31H,4,6-7,9-14,16H2,1-3H3,(H,32,38);5H,1-3H3/b31-18+;.
What are the key properties of 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol?
7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol has a molecular weight of 583.78 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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;2-methylpropan-2-ol is sourced from PubChem (CID 143073568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).