2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone

C22H37N5O2 — CID 155910260

IUPAC2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCN1CCCN(C[C@@H]2OCCN(C(=O)CC3CCCC3)[C@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C22H37N5O2/c1-24-8-5-9-26(11-10-24)17-20-22(19-15-23-25(2)16-19)27(12-13-29-20)21(28)14-18-6-3-4-7-18/h15-16,18,20,22H,3-14,17H2,1-2H3/t20-,22-/m0/s1
InChIKeyXPSLLLXRJDMONZ-UNMCSNQZSA-N
MW403.57 g/mol
LogP1.91
Rot. Bonds5

About 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone

2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone (PubChem CID 155910260) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
PubChem CID155910260
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCN1CCCN(C[C@@H]2OCCN(C(=O)CC3CCCC3)[C@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C22H37N5O2/c1-24-8-5-9-26(11-10-24)17-20-22(19-15-23-25(2)16-19)27(12-13-29-20)21(28)14-18-6-3-4-7-18/h15-16,18,20,22H,3-14,17H2,1-2H3/t20-,22-/m0/s1
InChIKeyXPSLLLXRJDMONZ-UNMCSNQZSA-N
XLogP1.91
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone (CID 155910260) is 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone is CN1CCCN(C[C@@H]2OCCN(C(=O)CC3CCCC3)[C@H]2c2cnn(C)c2)CC1.
What is the InChIKey of 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The InChIKey is XPSLLLXRJDMONZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-24-8-5-9-26(11-10-24)17-20-22(19-15-23-25(2)16-19)27(12-13-29-20)21(28)14-18-6-3-4-7-18/h15-16,18,20,22H,3-14,17H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone has a molecular weight of 403.57 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone is sourced from PubChem (CID 155910260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).