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

C33H41N7O2 — CID 123188227

IUPAC19-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
SMILESC=C(NOC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C33H41N7O2/c1-20(2)42-36-21(3)22-7-10-28-24(17-22)30-25-18-34-33(41)31(25)29-23(8-9-27-26(29)19-38(5)35-27)32(30)40(28)12-6-11-39-15-13-37(4)14-16-39/h7,10,17,19-20,36H,3,6,8-9,11-16,18H2,1-2,4-5H3,(H,34,41)
InChIKeyOFYHWPBRBPQENY-UHFFFAOYSA-N
MW567.74 g/mol
LogP4.07
Rot. Bonds8

About 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

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 (PubChem CID 123188227) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID123188227
Molecular FormulaC33H41N7O2
Molecular Weight567.74 g/mol
Exact Mass567.33
IUPAC Name19-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
SMILESC=C(NOC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C33H41N7O2/c1-20(2)42-36-21(3)22-7-10-28-24(17-22)30-25-18-34-33(41)31(25)29-23(8-9-27-26(29)19-38(5)35-27)32(30)40(28)12-6-11-39-15-13-37(4)14-16-39/h7,10,17,19-20,36H,3,6,8-9,11-16,18H2,1-2,4-5H3,(H,34,41)
InChIKeyOFYHWPBRBPQENY-UHFFFAOYSA-N
XLogP4.07
TPSA79.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.74
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NOC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 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?
The InChIKey is OFYHWPBRBPQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-20(2)42-36-21(3)22-7-10-28-24(17-22)30-25-18-34-33(41)31(25)29-23(8-9-27-26(29)19-38(5)35-27)32(30)40(28)12-6-11-39-15-13-37(4)14-16-39/h7,10,17,19-20,36H,3,6,8-9,11-16,18H2,1-2,4-5H3,(H,34,41).
What are the key properties of 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?
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 has a molecular weight of 567.74 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).