[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

C26H36N4O3 — CID 86303777

IUPAC[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13
InChIInChI=1S/C26H36N4O3/c1-5-18-12-17-13-22-24(18)29(15-17)10-8-20-21-14-19(33-16(2)31)6-7-23(21)30(25(20)22)26(32)27-9-11-28(3)4/h6-7,14,17-18,22,24H,5,8-13,15H2,1-4H3,(H,27,32)/t17-,18-,22+,24?/m0/s1
InChIKeyHNJNOFGOBZKZGK-UGIRWIENSA-N
MW452.60 g/mol
LogP3.45
Rot. Bonds5

About [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (PubChem CID 86303777) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.

Molecular Properties

Compound Name[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
PubChem CID86303777
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13
InChIInChI=1S/C26H36N4O3/c1-5-18-12-17-13-22-24(18)29(15-17)10-8-20-21-14-19(33-16(2)31)6-7-23(21)30(25(20)22)26(32)27-9-11-28(3)4/h6-7,14,17-18,22,24H,5,8-13,15H2,1-4H3,(H,27,32)/t17-,18-,22+,24?/m0/s1
InChIKeyHNJNOFGOBZKZGK-UGIRWIENSA-N
XLogP3.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The IUPAC name of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (CID 86303777) is [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.
What is the SMILES notation for [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The canonical SMILES for [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.
What is the InChIKey of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
The InChIKey is HNJNOFGOBZKZGK-UGIRWIENSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-5-18-12-17-13-22-24(18)29(15-17)10-8-20-21-14-19(33-16(2)31)6-7-23(21)30(25(20)22)26(32)27-9-11-28(3)4/h6-7,14,17-18,22,24H,5,8-13,15H2,1-4H3,(H,27,32)/t17-,18-,22+,24?/m0/s1.
What are the key properties of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?
[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate has a molecular weight of 452.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is sourced from PubChem (CID 86303777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).