benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride

C34H41ClN6O3 — CID 45264184

IUPACbenzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCN4CCN(C(=O)OCc5ccccc5)CC4)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C34H40N6O3.ClH/c1-3-37(4-2)20-23-40-29-15-14-28(30-31(29)32(36-40)26-12-8-9-13-27(26)33(30)41)35-16-17-38-18-21-39(22-19-38)34(42)43-24-25-10-6-5-7-11-25;/h5-15,35H,3-4,16-24H2,1-2H3;1H
InChIKeyDZAUUTNQJLBVNJ-UHFFFAOYSA-N
MW617.19 g/mol
LogP5.38
Rot. Bonds11

About benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride

benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 45264184) has the molecular formula C34H41ClN6O3 and a molecular weight of 617.19 g/mol. Its IUPAC name is benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID45264184
Molecular FormulaC34H41ClN6O3
Molecular Weight617.19 g/mol
Exact Mass616.29
IUPAC Namebenzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCN4CCN(C(=O)OCc5ccccc5)CC4)ccc31)C(=O)c1ccccc1-2.Cl
InChIInChI=1S/C34H40N6O3.ClH/c1-3-37(4-2)20-23-40-29-15-14-28(30-31(29)32(36-40)26-12-8-9-13-27(26)33(30)41)35-16-17-38-18-21-39(22-19-38)34(42)43-24-25-10-6-5-7-11-25;/h5-15,35H,3-4,16-24H2,1-2H3;1H
InChIKeyDZAUUTNQJLBVNJ-UHFFFAOYSA-N
XLogP5.38
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride (CID 45264184) is benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride is CCN(CC)CCn1nc2c3c(c(NCCN4CCN(C(=O)OCc5ccccc5)CC4)ccc31)C(=O)c1ccccc1-2.Cl.
What is the InChIKey of benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is DZAUUTNQJLBVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3.ClH/c1-3-37(4-2)20-23-40-29-15-14-28(30-31(29)32(36-40)26-12-8-9-13-27(26)33(30)41)35-16-17-38-18-21-39(22-19-38)34(42)43-24-25-10-6-5-7-11-25;/h5-15,35H,3-4,16-24H2,1-2H3;1H.
What are the key properties of benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride?
benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 617.19 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45264184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).