3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

C22H32ClN5O3 — CID 91510828

IUPAC3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC1CCC(C(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)CC1
InChIInChI=1S/C22H32ClN5O3/c1-27(2)13-15-3-6-17(7-4-15)22(30)28-10-9-18(14-28)25-21-19(23)11-16(12-24-21)5-8-20(29)26-31/h5,8,11-12,15,17-18,31H,3-4,6-7,9-10,13-14H2,1-2H3,(H,24,25)(H,26,29)/t15?,17?,18-/m1/s1
InChIKeyNTQRMXKIMBUWRP-VMWRSERWSA-N
MW449.98 g/mol
LogP2.63
Rot. Bonds7

About 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 91510828) has the molecular formula C22H32ClN5O3 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID91510828
Molecular FormulaC22H32ClN5O3
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC Name3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC1CCC(C(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)CC1
InChIInChI=1S/C22H32ClN5O3/c1-27(2)13-15-3-6-17(7-4-15)22(30)28-10-9-18(14-28)25-21-19(23)11-16(12-24-21)5-8-20(29)26-31/h5,8,11-12,15,17-18,31H,3-4,6-7,9-10,13-14H2,1-2H3,(H,24,25)(H,26,29)/t15?,17?,18-/m1/s1
InChIKeyNTQRMXKIMBUWRP-VMWRSERWSA-N
XLogP2.63
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 91510828) is 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is CN(C)CC1CCC(C(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)CC1.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is NTQRMXKIMBUWRP-VMWRSERWSA-N. The full InChI is InChI=1S/C22H32ClN5O3/c1-27(2)13-15-3-6-17(7-4-15)22(30)28-10-9-18(14-28)25-21-19(23)11-16(12-24-21)5-8-20(29)26-31/h5,8,11-12,15,17-18,31H,3-4,6-7,9-10,13-14H2,1-2H3,(H,24,25)(H,26,29)/t15?,17?,18-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 449.98 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91510828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).