(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

C24H25ClN4O3 — CID 174452098

IUPAC(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
SMILESCOC[C@@H]1C(C=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O3/c1-32-16-23-22(15-30)28(14-20-12-18-13-26-9-8-21(18)27-20)10-11-29(23)24(31)7-4-17-2-5-19(25)6-3-17/h2-9,12-13,15,22-23,27H,10-11,14,16H2,1H3/b7-4+/t22?,23-/m1/s1
InChIKeyFYZZGTMWQOALMA-XUSXWNSISA-N
MW452.94 g/mol
LogP3.16
Rot. Bonds7

About (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (PubChem CID 174452098) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
PubChem CID174452098
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
SMILESCOC[C@@H]1C(C=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O3/c1-32-16-23-22(15-30)28(14-20-12-18-13-26-9-8-21(18)27-20)10-11-29(23)24(31)7-4-17-2-5-19(25)6-3-17/h2-9,12-13,15,22-23,27H,10-11,14,16H2,1H3/b7-4+/t22?,23-/m1/s1
InChIKeyFYZZGTMWQOALMA-XUSXWNSISA-N
XLogP3.16
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 175240594
4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 67109501
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461085
(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde
CID 174461107
methyl 6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
CID 141040782
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461004
(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 139904197
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 77015416
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154868871
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2,6-naphthyridine-3-carboxamide
CID 167321974

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?
The IUPAC name of (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (CID 174452098) is (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?
The canonical SMILES for (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is COC[C@@H]1C(C=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?
The InChIKey is FYZZGTMWQOALMA-XUSXWNSISA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-32-16-23-22(15-30)28(14-20-12-18-13-26-9-8-21(18)27-20)10-11-29(23)24(31)7-4-17-2-5-19(25)6-3-17/h2-9,12-13,15,22-23,27H,10-11,14,16H2,1H3/b7-4+/t22?,23-/m1/s1.
What are the key properties of (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?
(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde has a molecular weight of 452.94 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174452098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).