(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde

C28H40N2O3 — CID 54335211

IUPAC(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESCC1=CCC2=C(C=C1C)CC(CCCC(=O)N1CCCCC1C(=O)N1CCC[C@H]1C=O)CC2
InChIInChI=1S/C28H40N2O3/c1-20-11-13-23-14-12-22(18-24(23)17-21(20)2)7-5-10-27(32)30-15-4-3-9-26(30)28(33)29-16-6-8-25(29)19-31/h11,17,19,22,25-26H,3-10,12-16,18H2,1-2H3/t22?,25-,26?/m0/s1
InChIKeyTUZLKWWRDRZRMM-FQHXLYSSSA-N
MW452.64 g/mol
LogP5.12
Rot. Bonds6

About (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 54335211) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID54335211
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESCC1=CCC2=C(C=C1C)CC(CCCC(=O)N1CCCCC1C(=O)N1CCC[C@H]1C=O)CC2
InChIInChI=1S/C28H40N2O3/c1-20-11-13-23-14-12-22(18-24(23)17-21(20)2)7-5-10-27(32)30-15-4-3-9-26(30)28(33)29-16-6-8-25(29)19-31/h11,17,19,22,25-26H,3-10,12-16,18H2,1-2H3/t22?,25-,26?/m0/s1
InChIKeyTUZLKWWRDRZRMM-FQHXLYSSSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde (CID 54335211) is (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde is CC1=CCC2=C(C=C1C)CC(CCCC(=O)N1CCCCC1C(=O)N1CCC[C@H]1C=O)CC2.
What is the InChIKey of (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is TUZLKWWRDRZRMM-FQHXLYSSSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-20-11-13-23-14-12-22(18-24(23)17-21(20)2)7-5-10-27(32)30-15-4-3-9-26(30)28(33)29-16-6-8-25(29)19-31/h11,17,19,22,25-26H,3-10,12-16,18H2,1-2H3/t22?,25-,26?/m0/s1.
What are the key properties of (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 452.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 54335211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).