4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde

C18H22N4O — CID 124501535

IUPAC4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1cc([C@@H](N)c2ccccc2)cnc1N1CCN(C=O)CC1
InChIInChI=1S/C18H22N4O/c1-14-11-16(17(19)15-5-3-2-4-6-15)12-20-18(14)22-9-7-21(13-23)8-10-22/h2-6,11-13,17H,7-10,19H2,1H3/t17-/m0/s1
InChIKeyDSTCREOKIDQWIA-KRWDZBQOSA-N
MW310.40 g/mol
LogP1.72
Rot. Bonds4

About 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 124501535) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID124501535
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1cc([C@@H](N)c2ccccc2)cnc1N1CCN(C=O)CC1
InChIInChI=1S/C18H22N4O/c1-14-11-16(17(19)15-5-3-2-4-6-15)12-20-18(14)22-9-7-21(13-23)8-10-22/h2-6,11-13,17H,7-10,19H2,1H3/t17-/m0/s1
InChIKeyDSTCREOKIDQWIA-KRWDZBQOSA-N
XLogP1.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde (CID 124501535) is 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde is Cc1cc([C@@H](N)c2ccccc2)cnc1N1CCN(C=O)CC1.
What is the InChIKey of 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is DSTCREOKIDQWIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-11-16(17(19)15-5-3-2-4-6-15)12-20-18(14)22-9-7-21(13-23)8-10-22/h2-6,11-13,17H,7-10,19H2,1H3/t17-/m0/s1.
What are the key properties of 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 310.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-amino(phenyl)methyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 124501535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).