N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride

C29H41ClN2O4 — CID 68673896

IUPACN-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride
SMILESCOc1ccccc1CN1CCOC(C(=O)N(Cc2ccc3c(c2)C(O)CCCC3)CC(C)C)C1.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-21(2)17-31(18-22-12-13-23-8-4-6-10-26(32)25(23)16-22)29(33)28-20-30(14-15-35-28)19-24-9-5-7-11-27(24)34-3;/h5,7,9,11-13,16,21,26,28,32H,4,6,8,10,14-15,17-20H2,1-3H3;1H
InChIKeyJMQNVPJLRPZWNH-UHFFFAOYSA-N
MW517.11 g/mol
LogP4.76
Rot. Bonds8

About N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride

N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride (PubChem CID 68673896) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride
PubChem CID68673896
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC NameN-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride
SMILESCOc1ccccc1CN1CCOC(C(=O)N(Cc2ccc3c(c2)C(O)CCCC3)CC(C)C)C1.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-21(2)17-31(18-22-12-13-23-8-4-6-10-26(32)25(23)16-22)29(33)28-20-30(14-15-35-28)19-24-9-5-7-11-27(24)34-3;/h5,7,9,11-13,16,21,26,28,32H,4,6,8,10,14-15,17-20H2,1-3H3;1H
InChIKeyJMQNVPJLRPZWNH-UHFFFAOYSA-N
XLogP4.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.11
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride (CID 68673896) is N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride is COc1ccccc1CN1CCOC(C(=O)N(Cc2ccc3c(c2)C(O)CCCC3)CC(C)C)C1.Cl.
What is the InChIKey of N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride?
The InChIKey is JMQNVPJLRPZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4.ClH/c1-21(2)17-31(18-22-12-13-23-8-4-6-10-26(32)25(23)16-22)29(33)28-20-30(14-15-35-28)19-24-9-5-7-11-27(24)34-3;/h5,7,9,11-13,16,21,26,28,32H,4,6,8,10,14-15,17-20H2,1-3H3;1H.
What are the key properties of N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride?
N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride has a molecular weight of 517.11 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide;hydrochloride is sourced from PubChem (CID 68673896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).