2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C27H33N5O2 — CID 38028280

IUPAC2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1=C[C@@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1
InChIInChI=1S/C27H33N5O2/c1-18(2)25-13-21(14-26(33)30-17-24-8-4-5-10-29-24)19(3)11-22(25)16-31-27(34)32-23-9-6-7-20(12-23)15-28/h4-12,18,21-22,25H,13-14,16-17H2,1-3H3,(H,30,33)(H2,31,32,34)/t21-,22-,25-/m0/s1
InChIKeyKHOIHCRKZYMSBY-HWBMXIPRSA-N
MW459.59 g/mol
LogP4.64
Rot. Bonds8

About 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 38028280) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID38028280
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1=C[C@@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1
InChIInChI=1S/C27H33N5O2/c1-18(2)25-13-21(14-26(33)30-17-24-8-4-5-10-29-24)19(3)11-22(25)16-31-27(34)32-23-9-6-7-20(12-23)15-28/h4-12,18,21-22,25H,13-14,16-17H2,1-3H3,(H,30,33)(H2,31,32,34)/t21-,22-,25-/m0/s1
InChIKeyKHOIHCRKZYMSBY-HWBMXIPRSA-N
XLogP4.64
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028361
1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
CID 75131587
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
2-[acetyl(pyridin-2-ylmethyl)amino]-N-(3-cyanophenyl)acetamide
CID 113163539
N-(3-cyanophenyl)-2-(4-fluorophenyl)-3-pyridin-2-ylpropanamide
CID 110296389
1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 38031080
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
CID 38028961
1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-(3-cyanophenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 38028280) is 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide is CC1=C[C@@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KHOIHCRKZYMSBY-HWBMXIPRSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-18(2)25-13-21(14-26(33)30-17-24-8-4-5-10-29-24)19(3)11-22(25)16-31-27(34)32-23-9-6-7-20(12-23)15-28/h4-12,18,21-22,25H,13-14,16-17H2,1-3H3,(H,30,33)(H2,31,32,34)/t21-,22-,25-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 38028280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).