propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

C27H37ClN4O4 — CID 13064308

IUPACpropan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2.Cl
InChIInChI=1S/C27H36N4O4.ClH/c1-20(2)35-27(34)28-23-10-9-22-8-7-21-5-3-4-6-24(21)31(25(22)19-23)26(33)11-12-29-13-15-30(16-14-29)17-18-32;/h3-6,9-10,19-20,32H,7-8,11-18H2,1-2H3,(H,28,34);1H
InChIKeyCZSUCJVDXVJDMV-UHFFFAOYSA-N
MW517.07 g/mol
LogP3.83
Rot. Bonds7

About propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (PubChem CID 13064308) has the molecular formula C27H37ClN4O4 and a molecular weight of 517.07 g/mol. Its IUPAC name is propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
PubChem CID13064308
Molecular FormulaC27H37ClN4O4
Molecular Weight517.07 g/mol
Exact Mass516.25
IUPAC Namepropan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2.Cl
InChIInChI=1S/C27H36N4O4.ClH/c1-20(2)35-27(34)28-23-10-9-22-8-7-21-5-3-4-6-24(21)31(25(22)19-23)26(33)11-12-29-13-15-30(16-14-29)17-18-32;/h3-6,9-10,19-20,32H,7-8,11-18H2,1-2H3,(H,28,34);1H
InChIKeyCZSUCJVDXVJDMV-UHFFFAOYSA-N
XLogP3.83
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The IUPAC name of propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (CID 13064308) is propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The canonical SMILES for propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2.Cl.
What is the InChIKey of propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The InChIKey is CZSUCJVDXVJDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4.ClH/c1-20(2)35-27(34)28-23-10-9-22-8-7-21-5-3-4-6-24(21)31(25(22)19-23)26(33)11-12-29-13-15-30(16-14-29)17-18-32;/h3-6,9-10,19-20,32H,7-8,11-18H2,1-2H3,(H,28,34);1H.
What are the key properties of propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride has a molecular weight of 517.07 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 13064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).