2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

C21H35N3O2 — CID 38029860

IUPAC2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCOCCN1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1
InChIInChI=1S/C21H35N3O2/c1-16(2)20-14-19(17(3)13-18(20)5-6-22)15-21(25)24-9-7-23(8-10-24)11-12-26-4/h13,16,18-20H,5,7-12,14-15H2,1-4H3/t18-,19+,20+/m1/s1
InChIKeyDNZNJDLGPRZWOO-AABGKKOBSA-N
MW361.53 g/mol
LogP2.94
Rot. Bonds7

About 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029860) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029860
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCOCCN1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1
InChIInChI=1S/C21H35N3O2/c1-16(2)20-14-19(17(3)13-18(20)5-6-22)15-21(25)24-9-7-23(8-10-24)11-12-26-4/h13,16,18-20H,5,7-12,14-15H2,1-4H3/t18-,19+,20+/m1/s1
InChIKeyDNZNJDLGPRZWOO-AABGKKOBSA-N
XLogP2.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029860) is 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is COCCN1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is DNZNJDLGPRZWOO-AABGKKOBSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-16(2)20-14-19(17(3)13-18(20)5-6-22)15-21(25)24-9-7-23(8-10-24)11-12-26-4/h13,16,18-20H,5,7-12,14-15H2,1-4H3/t18-,19+,20+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 361.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).